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/H135-0be614fb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H135-0be614fb/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/H135-0be614fb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H135-0be614fb/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/H135-0be614fb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H135-0be614fb/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/H135-0be614fb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H135-0be614fb/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/H135-0be614fb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H135-0be614fb/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/H135-0be614fb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H135-0be614fb/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/H135-0be614fb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H135-0be614fb/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/H135-0be614fb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H135-0be614fb/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/H135-0be614fb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H135-0be614fb/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/H135-0be614fb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H135-0be614fb/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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -431.190602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.190602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.601335 (E_RNA) where: Base-Base interactions energy: -317.398 where: short stacking energy: -113.159 Base-Backbone interact. energy: -0.223 local terms energy: -122.750455 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -359.928269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.928269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.933797 (E_RNA) where: Base-Base interactions energy: -267.220 where: short stacking energy: -104.750 Base-Backbone interact. energy: -0.456 local terms energy: -105.257161 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 13.006 (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: 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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -466.055604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.055604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.992074 (E_RNA) where: Base-Base interactions energy: -345.697 where: short stacking energy: -132.758 Base-Backbone interact. energy: -0.470 local terms energy: -128.072661 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -353.279413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.279413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.185533 (E_RNA) where: Base-Base interactions energy: -268.081 where: short stacking energy: -97.207 Base-Backbone interact. energy: -0.519 local terms energy: -99.585140 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 14.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -367.668870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.668870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.298893 (E_RNA) where: Base-Base interactions energy: -260.948 where: short stacking energy: -98.772 Base-Backbone interact. energy: -0.547 local terms energy: -121.804297 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 15.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -484.054455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.054455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.839336 (E_RNA) where: Base-Base interactions energy: -359.798 where: short stacking energy: -124.654 Base-Backbone interact. energy: -0.687 local terms energy: -130.041997 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -482.651622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106151 (E_RNA) where: Base-Base interactions energy: -361.785 where: short stacking energy: -126.216 Base-Backbone interact. energy: 0.729 local terms energy: -126.050200 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -401.151519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.151519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.583196 (E_RNA) where: Base-Base interactions energy: -307.329 where: short stacking energy: -110.227 Base-Backbone interact. energy: -0.412 local terms energy: -104.015108 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -30.058 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.173 (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: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -385.353083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.353083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.787804 (E_RNA) where: Base-Base interactions energy: -279.168 where: short stacking energy: -108.969 Base-Backbone interact. energy: -0.647 local terms energy: -118.973126 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 13.435 (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: 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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -472.595366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.595366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.207415 (E_RNA) where: Base-Base interactions energy: -358.769 where: short stacking energy: -141.403 Base-Backbone interact. energy: -0.275 local terms energy: -120.163488 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -413.912572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.912572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.789053 (E_RNA) where: Base-Base interactions energy: -304.959 where: short stacking energy: -115.209 Base-Backbone interact. energy: -0.522 local terms energy: -116.692307 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -466.652695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.652695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.488207 (E_RNA) where: Base-Base interactions energy: -345.631 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.244 local terms energy: -128.877163 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -426.635137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.635137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.353094 (E_RNA) where: Base-Base interactions energy: -310.573 where: short stacking energy: -127.067 Base-Backbone interact. energy: -0.434 local terms energy: -128.359512 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 12.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -409.712066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.712066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.957010 (E_RNA) where: Base-Base interactions energy: -296.997 where: short stacking energy: -116.323 Base-Backbone interact. energy: -0.405 local terms energy: -126.555418 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 14.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -493.051918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.051918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.953801 (E_RNA) where: Base-Base interactions energy: -361.405 where: short stacking energy: -143.845 Base-Backbone interact. energy: -1.358 local terms energy: -135.189900 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -394.720044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.720044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.092344 (E_RNA) where: Base-Base interactions energy: -292.591 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.177 local terms energy: -112.324188 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 10.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -500.220231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.220231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.466096 (E_RNA) where: Base-Base interactions energy: -372.256 where: short stacking energy: -144.559 Base-Backbone interact. energy: -0.444 local terms energy: -137.773251 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -393.244859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.244859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.965409 (E_RNA) where: Base-Base interactions energy: -289.100 where: short stacking energy: -105.216 Base-Backbone interact. energy: 1.492 local terms energy: -116.356568 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 10.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -450.783572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.783572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.492035 (E_RNA) where: Base-Base interactions energy: -323.008 where: short stacking energy: -134.058 Base-Backbone interact. energy: 1.437 local terms energy: -139.151038 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 9.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -401.486234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.486234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.316909 (E_RNA) where: Base-Base interactions energy: -283.281 where: short stacking energy: -106.408 Base-Backbone interact. energy: -0.384 local terms energy: -131.880549 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 13.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (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: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -505.930038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.930038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.315340 (E_RNA) where: Base-Base interactions energy: -372.616 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.546 local terms energy: -138.822192 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -484.968555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.968555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.583688 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -125.551 Base-Backbone interact. energy: -0.342 local terms energy: -136.848890 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -534.126824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.126824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834268 (E_RNA) where: Base-Base interactions energy: -390.157 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.215 local terms energy: -148.462294 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -416.570547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.570547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.604105 (E_RNA) where: Base-Base interactions energy: -313.293 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.389 local terms energy: -111.922770 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -464.249839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.249839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.876606 (E_RNA) where: Base-Base interactions energy: -342.184 where: short stacking energy: -131.881 Base-Backbone interact. energy: -0.209 local terms energy: -129.113071 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -444.062113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.062113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.074841 (E_RNA) where: Base-Base interactions energy: -323.403 where: short stacking energy: -124.643 Base-Backbone interact. energy: -0.676 local terms energy: -131.995307 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 12.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -384.219887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.219887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.040451 (E_RNA) where: Base-Base interactions energy: -287.636 where: short stacking energy: -112.212 Base-Backbone interact. energy: -0.204 local terms energy: -105.200762 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 8.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -503.159429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.159429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.261482 (E_RNA) where: Base-Base interactions energy: -367.407 where: short stacking energy: -136.813 Base-Backbone interact. energy: -0.772 local terms energy: -141.083206 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -527.107646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.107646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.782986 (E_RNA) where: Base-Base interactions energy: -392.803 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.542 local terms energy: -139.438562 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -480.531353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.531353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.646771 (E_RNA) where: Base-Base interactions energy: -355.865 where: short stacking energy: -126.261 Base-Backbone interact. energy: -0.585 local terms energy: -125.196800 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -481.009792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.009792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.170054 (E_RNA) where: Base-Base interactions energy: -351.381 where: short stacking energy: -137.168 Base-Backbone interact. energy: -0.829 local terms energy: -138.960574 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 10.160 (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: 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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -416.630745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.630745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.442900 (E_RNA) where: Base-Base interactions energy: -315.763 where: short stacking energy: -115.027 Base-Backbone interact. energy: 0.630 local terms energy: -115.309814 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 13.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -388.000071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.000071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.368060 (E_RNA) where: Base-Base interactions energy: -289.622 where: short stacking energy: -108.008 Base-Backbone interact. energy: -0.559 local terms energy: -113.187532 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 15.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -508.596297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.596297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.365258 (E_RNA) where: Base-Base interactions energy: -370.878 where: short stacking energy: -139.835 Base-Backbone interact. energy: -0.639 local terms energy: -142.848323 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -554.047298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.447401 (E_RNA) where: Base-Base interactions energy: -403.972 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.229 local terms energy: -150.247028 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -519.235474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.235474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.316865 (E_RNA) where: Base-Base interactions energy: -387.714 where: short stacking energy: -140.023 Base-Backbone interact. energy: -0.335 local terms energy: -136.267285 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -486.710929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.710929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.851717 (E_RNA) where: Base-Base interactions energy: -349.219 where: short stacking energy: -131.889 Base-Backbone interact. energy: -0.072 local terms energy: -143.561070 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -442.966415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.966415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.287997 (E_RNA) where: Base-Base interactions energy: -334.966 where: short stacking energy: -117.169 Base-Backbone interact. energy: 1.034 local terms energy: -120.356203 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 11.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 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: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -454.202995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.202995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.369035 (E_RNA) where: Base-Base interactions energy: -338.241 where: short stacking energy: -125.917 Base-Backbone interact. energy: 1.352 local terms energy: -120.480260 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -385.977331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.977331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.002109 (E_RNA) where: Base-Base interactions energy: -281.394 where: short stacking energy: -104.159 Base-Backbone interact. energy: -1.578 local terms energy: -114.030078 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 11.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -554.375491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.375491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.541637 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.390 local terms energy: -149.903045 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -492.063792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.063792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.421160 (E_RNA) where: Base-Base interactions energy: -363.108 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.594 local terms energy: -138.718683 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 10.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -534.173273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.173273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.134259 (E_RNA) where: Base-Base interactions energy: -402.406 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.186 local terms energy: -134.542364 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -40.247 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: 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: -475.060936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.060936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.470917 (E_RNA) where: Base-Base interactions energy: -336.260 where: short stacking energy: -130.212 Base-Backbone interact. energy: -0.141 local terms energy: -147.069452 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -38.751 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: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -442.286541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.286541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.893803 (E_RNA) where: Base-Base interactions energy: -318.064 where: short stacking energy: -119.189 Base-Backbone interact. energy: -0.139 local terms energy: -129.089226 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -456.359261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.359261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.820435 (E_RNA) where: Base-Base interactions energy: -327.762 where: short stacking energy: -129.892 Base-Backbone interact. energy: -0.291 local terms energy: -136.768181 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -362.930381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.930381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.992588 (E_RNA) where: Base-Base interactions energy: -285.680 where: short stacking energy: -113.350 Base-Backbone interact. energy: 7.560 local terms energy: -103.872785 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 19.062 (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: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -554.974126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.974126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.999623 (E_RNA) where: Base-Base interactions energy: -404.898 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.347 local terms energy: -153.754539 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -553.819785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.819785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.746239 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.028 local terms energy: -136.368973 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -488.249323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.249323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.601524 (E_RNA) where: Base-Base interactions energy: -354.665 where: short stacking energy: -136.721 Base-Backbone interact. energy: -0.096 local terms energy: -141.840592 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -484.134314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.134314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.906149 (E_RNA) where: Base-Base interactions energy: -377.536 where: short stacking energy: -141.123 Base-Backbone interact. energy: 1.696 local terms energy: -118.065774 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 9.772 (S_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: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -464.687582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.687582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.800858 (E_RNA) where: Base-Base interactions energy: -344.283 where: short stacking energy: -135.333 Base-Backbone interact. energy: 0.075 local terms energy: -125.592028 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -427.768278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.768278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.670766 (E_RNA) where: Base-Base interactions energy: -309.701 where: short stacking energy: -115.919 Base-Backbone interact. energy: -0.529 local terms energy: -126.883807 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (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: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -379.312169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.312169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.757664 (E_RNA) where: Base-Base interactions energy: -295.414 where: short stacking energy: -110.314 Base-Backbone interact. energy: 0.129 local terms energy: -102.472410 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 18.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -568.529413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.529413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.278192 (E_RNA) where: Base-Base interactions energy: -417.656 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.039 local terms energy: -153.583741 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 2.749 (S_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: 14 Temperature: 0.950000 Total energy: -540.737658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.737658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.272856 (E_RNA) where: Base-Base interactions energy: -399.967 where: short stacking energy: -139.987 Base-Backbone interact. energy: 2.202 local terms energy: -143.508374 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -504.691491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.691491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.655511 (E_RNA) where: Base-Base interactions energy: -377.811 where: short stacking energy: -142.220 Base-Backbone interact. energy: -0.523 local terms energy: -129.321841 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -478.151018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.151018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.340057 (E_RNA) where: Base-Base interactions energy: -362.748 where: short stacking energy: -129.248 Base-Backbone interact. energy: -0.548 local terms energy: -122.044133 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -499.984944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.984944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.194315 (E_RNA) where: Base-Base interactions energy: -376.669 where: short stacking energy: -141.420 Base-Backbone interact. energy: -0.675 local terms energy: -127.850616 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -469.040142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.040142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.831489 (E_RNA) where: Base-Base interactions energy: -347.513 where: short stacking energy: -129.169 Base-Backbone interact. energy: 0.678 local terms energy: -128.996797 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -38.801 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: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -446.317620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.317620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.456549 (E_RNA) where: Base-Base interactions energy: -324.059 where: short stacking energy: -126.599 Base-Backbone interact. energy: -0.290 local terms energy: -131.384949 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 9.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -397.114653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.114653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.901480 (E_RNA) where: Base-Base interactions energy: -305.930 where: short stacking energy: -103.115 Base-Backbone interact. energy: -0.092 local terms energy: -100.366677 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -385.754708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.754708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.894468 (E_RNA) where: Base-Base interactions energy: -274.906 where: short stacking energy: -99.247 Base-Backbone interact. energy: -0.196 local terms energy: -117.793285 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 7.140 (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: 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: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -569.213755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.213755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.284466 (E_RNA) where: Base-Base interactions energy: -418.069 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.019 local terms energy: -153.197063 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -510.585708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.585708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.766319 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -145.365 Base-Backbone interact. energy: 0.152 local terms energy: -122.024166 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -543.169256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.169256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.760566 (E_RNA) where: Base-Base interactions energy: -387.122 where: short stacking energy: -144.375 Base-Backbone interact. energy: 2.608 local terms energy: -160.246276 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -493.005296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.005296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.034325 (E_RNA) where: Base-Base interactions energy: -358.208 where: short stacking energy: -141.776 Base-Backbone interact. energy: 0.033 local terms energy: -143.859174 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -468.508040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.508040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.027808 (E_RNA) where: Base-Base interactions energy: -354.363 where: short stacking energy: -139.573 Base-Backbone interact. energy: -0.395 local terms energy: -122.269195 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -477.923598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.923598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.698549 (E_RNA) where: Base-Base interactions energy: -352.203 where: short stacking energy: -133.033 Base-Backbone interact. energy: -0.723 local terms energy: -133.780690 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 8.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -440.915744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.915744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.127190 (E_RNA) where: Base-Base interactions energy: -320.868 where: short stacking energy: -109.388 Base-Backbone interact. energy: -0.038 local terms energy: -123.221610 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -398.257716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.257716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.738439 (E_RNA) where: Base-Base interactions energy: -295.138 where: short stacking energy: -97.665 Base-Backbone interact. energy: -0.493 local terms energy: -113.107767 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 10.481 (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: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -385.819283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.819283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.305313 (E_RNA) where: Base-Base interactions energy: -287.473 where: short stacking energy: -105.756 Base-Backbone interact. energy: -0.734 local terms energy: -108.098232 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 10.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: -584.876122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.876122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.209489 (E_RNA) where: Base-Base interactions energy: -422.890 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.005 local terms energy: -162.314537 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -533.543464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.543464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.033873 (E_RNA) where: Base-Base interactions energy: -396.538 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.364 local terms energy: -140.132061 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -553.487056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.487056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.122776 (E_RNA) where: Base-Base interactions energy: -413.958 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.479 local terms energy: -142.685291 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -499.401798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.401798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.934373 (E_RNA) where: Base-Base interactions energy: -364.495 where: short stacking energy: -141.501 Base-Backbone interact. energy: -1.313 local terms energy: -141.125957 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 7.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -498.571446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.571446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.930108 (E_RNA) where: Base-Base interactions energy: -372.962 where: short stacking energy: -143.467 Base-Backbone interact. energy: 0.107 local terms energy: -130.074876 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -469.298665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.298665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.347998 (E_RNA) where: Base-Base interactions energy: -344.817 where: short stacking energy: -134.131 Base-Backbone interact. energy: -0.339 local terms energy: -135.824266 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 11.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -455.804403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.804403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.761525 (E_RNA) where: Base-Base interactions energy: -343.827 where: short stacking energy: -127.596 Base-Backbone interact. energy: -0.113 local terms energy: -115.967975 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -403.731711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.731711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.608322 (E_RNA) where: Base-Base interactions energy: -303.792 where: short stacking energy: -112.189 Base-Backbone interact. energy: -0.148 local terms energy: -104.187107 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -305.250801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.250801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.150604 (E_RNA) where: Base-Base interactions energy: -219.151 where: short stacking energy: -80.411 Base-Backbone interact. energy: 2.566 local terms energy: -108.565398 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 19.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -376.865244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.865244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.212672 (E_RNA) where: Base-Base interactions energy: -274.928 where: short stacking energy: -101.115 Base-Backbone interact. energy: 0.978 local terms energy: -112.262346 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 9.347 (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: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -581.316091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.316091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408682 (E_RNA) where: Base-Base interactions energy: -432.187 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.327 local terms energy: -148.895626 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -44.307 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: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -555.251676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.251676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.032920 (E_RNA) where: Base-Base interactions energy: -407.083 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.007 local terms energy: -148.942801 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -546.072204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.072204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.560843 (E_RNA) where: Base-Base interactions energy: -404.571 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.589 local terms energy: -144.401052 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -498.856172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.856172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.319537 (E_RNA) where: Base-Base interactions energy: -371.541 where: short stacking energy: -141.485 Base-Backbone interact. energy: -0.292 local terms energy: -132.487321 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -488.719737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.719737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.046817 (E_RNA) where: Base-Base interactions energy: -354.964 where: short stacking energy: -135.659 Base-Backbone interact. energy: 3.653 local terms energy: -143.735728 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 6.327 (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: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -482.334309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.334309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.609044 (E_RNA) where: Base-Base interactions energy: -356.142 where: short stacking energy: -140.442 Base-Backbone interact. energy: -0.361 local terms energy: -133.105854 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -423.888225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.888225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.409184 (E_RNA) where: Base-Base interactions energy: -304.027 where: short stacking energy: -120.072 Base-Backbone interact. energy: 2.241 local terms energy: -126.681447 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -404.529513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.529513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.882033 (E_RNA) where: Base-Base interactions energy: -288.686 where: short stacking energy: -105.163 Base-Backbone interact. energy: -0.112 local terms energy: -123.083962 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 7.353 (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: 17 Temperature: 1.300000 Total energy: -307.071324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.071324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.955082 (E_RNA) where: Base-Base interactions energy: -209.534 where: short stacking energy: -80.452 Base-Backbone interact. energy: -0.581 local terms energy: -110.840421 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 13.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -387.381801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.381801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.149194 (E_RNA) where: Base-Base interactions energy: -285.899 where: short stacking energy: -109.295 Base-Backbone interact. energy: -0.133 local terms energy: -110.116725 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 8.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -560.727992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.727992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.547581 (E_RNA) where: Base-Base interactions energy: -406.942 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.003 local terms energy: -155.603228 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -579.166115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.166115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.355690 (E_RNA) where: Base-Base interactions energy: -419.075 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.008 local terms energy: -160.272319 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -47.076 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: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -558.568321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.568321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.851205 (E_RNA) where: Base-Base interactions energy: -411.717 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.749 local terms energy: -149.384743 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -489.343377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.343377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.402468 (E_RNA) where: Base-Base interactions energy: -355.100 where: short stacking energy: -135.754 Base-Backbone interact. energy: -0.305 local terms energy: -141.996848 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 8.059 (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: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -497.082288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.082288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.058576 (E_RNA) where: Base-Base interactions energy: -368.743 where: short stacking energy: -135.147 Base-Backbone interact. energy: 3.848 local terms energy: -138.163704 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -462.471067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.471067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.880888 (E_RNA) where: Base-Base interactions energy: -349.808 where: short stacking energy: -134.273 Base-Backbone interact. energy: -0.559 local terms energy: -121.513450 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 9.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -432.168428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.168428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.481578 (E_RNA) where: Base-Base interactions energy: -311.698 where: short stacking energy: -121.636 Base-Backbone interact. energy: -0.223 local terms energy: -128.559957 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -417.162845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.162845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.398011 (E_RNA) where: Base-Base interactions energy: -306.904 where: short stacking energy: -122.416 Base-Backbone interact. energy: -0.407 local terms energy: -118.564922 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.478 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -383.343846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.343846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.769965 (E_RNA) where: Base-Base interactions energy: -271.018 where: short stacking energy: -103.590 Base-Backbone interact. energy: -0.768 local terms energy: -118.983977 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -356.141090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.141090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.519016 (E_RNA) where: Base-Base interactions energy: -261.226 where: short stacking energy: -94.881 Base-Backbone interact. energy: -0.885 local terms energy: -112.408161 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 18.378 (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: 19 Temperature: 0.900000 Total energy: -571.418713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.418713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.506776 (E_RNA) where: Base-Base interactions energy: -416.266 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.016 local terms energy: -157.223996 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -573.427964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.427964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.064234 (E_RNA) where: Base-Base interactions energy: -424.362 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.014 local terms energy: -150.689083 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -560.037447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.037447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.787619 (E_RNA) where: Base-Base interactions energy: -417.456 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.415 local terms energy: -144.916552 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -499.746545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.746545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.427183 (E_RNA) where: Base-Base interactions energy: -363.746 where: short stacking energy: -134.468 Base-Backbone interact. energy: -0.683 local terms energy: -139.997472 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -483.029617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.029617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.050895 (E_RNA) where: Base-Base interactions energy: -346.250 where: short stacking energy: -128.485 Base-Backbone interact. energy: -0.301 local terms energy: -144.500742 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 8.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -439.231973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.231973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.256216 (E_RNA) where: Base-Base interactions energy: -328.495 where: short stacking energy: -126.060 Base-Backbone interact. energy: 1.379 local terms energy: -129.139962 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 17.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -456.858091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.858091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.283688 (E_RNA) where: Base-Base interactions energy: -334.992 where: short stacking energy: -125.180 Base-Backbone interact. energy: -0.615 local terms energy: -129.676929 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -31.984 Dist. restrs. and SS energy: 8.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -395.897406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.897406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.520565 (E_RNA) where: Base-Base interactions energy: -287.873 where: short stacking energy: -112.503 Base-Backbone interact. energy: -1.330 local terms energy: -120.317180 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: 13.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -428.188806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.188806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.334903 (E_RNA) where: Base-Base interactions energy: -319.454 where: short stacking energy: -118.627 Base-Backbone interact. energy: 0.253 local terms energy: -115.133871 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -353.361922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.361922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.315794 (E_RNA) where: Base-Base interactions energy: -259.085 where: short stacking energy: -106.729 Base-Backbone interact. energy: -0.734 local terms energy: -107.496344 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -29.892 Dist. restrs. and SS energy: 13.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -563.304042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.304042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.730452 (E_RNA) where: Base-Base interactions energy: -415.243 where: short stacking energy: -161.735 Base-Backbone interact. energy: 0.961 local terms energy: -151.447730 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -583.656860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.656860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.878706 (E_RNA) where: Base-Base interactions energy: -419.605 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.006 local terms energy: -164.577843 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -569.791695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.791695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.280190 (E_RNA) where: Base-Base interactions energy: -423.113 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.366 local terms energy: -149.800960 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -518.457464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.457464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.502297 (E_RNA) where: Base-Base interactions energy: -377.709 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.384 local terms energy: -149.408857 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 9.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -474.340081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.340081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.101292 (E_RNA) where: Base-Base interactions energy: -349.428 where: short stacking energy: -134.174 Base-Backbone interact. energy: -2.206 local terms energy: -134.467677 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 11.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -442.916270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.916270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.193846 (E_RNA) where: Base-Base interactions energy: -329.447 where: short stacking energy: -119.047 Base-Backbone interact. energy: 0.398 local terms energy: -126.145009 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 12.278 (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: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -448.376093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.376093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.846649 (E_RNA) where: Base-Base interactions energy: -329.907 where: short stacking energy: -129.564 Base-Backbone interact. energy: -0.339 local terms energy: -125.600506 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 7.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -397.933747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.933747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.564132 (E_RNA) where: Base-Base interactions energy: -296.624 where: short stacking energy: -113.413 Base-Backbone interact. energy: -0.022 local terms energy: -111.161079 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 9.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -397.176622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.176622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.599292 (E_RNA) where: Base-Base interactions energy: -287.274 where: short stacking energy: -104.489 Base-Backbone interact. energy: -0.503 local terms energy: -122.822073 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 13.423 (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: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -396.431320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.431320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.746295 (E_RNA) where: Base-Base interactions energy: -300.773 where: short stacking energy: -115.808 Base-Backbone interact. energy: -0.622 local terms energy: -105.351771 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 10.315 (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: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -568.681791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.681791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.860158 (E_RNA) where: Base-Base interactions energy: -418.367 where: short stacking energy: -158.442 Base-Backbone interact. energy: 0.201 local terms energy: -153.693723 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -578.256745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.256745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.445664 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.145 local terms energy: -152.147455 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -563.156046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.156046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.997618 (E_RNA) where: Base-Base interactions energy: -410.597 where: short stacking energy: -156.004 Base-Backbone interact. energy: 0.590 local terms energy: -155.990275 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -507.223249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.223249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.811011 (E_RNA) where: Base-Base interactions energy: -370.281 where: short stacking energy: -139.653 Base-Backbone interact. energy: -0.606 local terms energy: -145.924423 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 9.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -479.195563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.195563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.056290 (E_RNA) where: Base-Base interactions energy: -347.753 where: short stacking energy: -132.779 Base-Backbone interact. energy: 1.050 local terms energy: -138.353050 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -469.897104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.897104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.457096 (E_RNA) where: Base-Base interactions energy: -347.898 where: short stacking energy: -134.576 Base-Backbone interact. energy: -0.542 local terms energy: -131.017265 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 9.560 (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: 21 Temperature: 1.200000 Total energy: -425.826512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.826512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.480530 (E_RNA) where: Base-Base interactions energy: -327.263 where: short stacking energy: -118.238 Base-Backbone interact. energy: 0.004 local terms energy: -112.222040 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 13.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -416.382936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.382936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.456850 (E_RNA) where: Base-Base interactions energy: -306.806 where: short stacking energy: -117.047 Base-Backbone interact. energy: 1.150 local terms energy: -117.801500 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -392.623422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.623422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.603741 (E_RNA) where: Base-Base interactions energy: -296.426 where: short stacking energy: -100.604 Base-Backbone interact. energy: 5.116 local terms energy: -112.293644 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -25.849 Dist. restrs. and SS energy: 10.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -403.780400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.780400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.216307 (E_RNA) where: Base-Base interactions energy: -292.118 where: short stacking energy: -109.368 Base-Backbone interact. energy: -1.008 local terms energy: -118.090122 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 7.436 (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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -579.341107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.341107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.599600 (E_RNA) where: Base-Base interactions energy: -422.158 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.003 local terms energy: -157.438090 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -46.559 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: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -565.596885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.596885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.708697 (E_RNA) where: Base-Base interactions energy: -414.969 where: short stacking energy: -150.836 Base-Backbone interact. energy: -0.221 local terms energy: -150.518847 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -45.761 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: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -562.964252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.964252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.822278 (E_RNA) where: Base-Base interactions energy: -415.598 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.377 local terms energy: -150.847270 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -510.432732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.432732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.707046 (E_RNA) where: Base-Base interactions energy: -379.014 where: short stacking energy: -146.969 Base-Backbone interact. energy: -1.374 local terms energy: -135.318862 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -492.488606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.488606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.561900 (E_RNA) where: Base-Base interactions energy: -350.264 where: short stacking energy: -142.731 Base-Backbone interact. energy: -0.566 local terms energy: -149.731448 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 8.073 (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: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -486.945978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.945978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.040623 (E_RNA) where: Base-Base interactions energy: -350.322 where: short stacking energy: -129.189 Base-Backbone interact. energy: -0.596 local terms energy: -139.122677 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -404.373702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.373702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.492668 (E_RNA) where: Base-Base interactions energy: -289.087 where: short stacking energy: -105.360 Base-Backbone interact. energy: -0.495 local terms energy: -123.910768 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 9.119 (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: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -432.092302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.092302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.899295 (E_RNA) where: Base-Base interactions energy: -315.729 where: short stacking energy: -121.900 Base-Backbone interact. energy: 7.027 local terms energy: -131.197737 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -429.986538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.986538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.768747 (E_RNA) where: Base-Base interactions energy: -314.234 where: short stacking energy: -124.894 Base-Backbone interact. energy: -1.467 local terms energy: -121.068433 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -28.786 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: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -431.485782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.485782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.383233 (E_RNA) where: Base-Base interactions energy: -324.947 where: short stacking energy: -117.300 Base-Backbone interact. energy: -0.259 local terms energy: -113.177104 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -582.422903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.422903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.608877 (E_RNA) where: Base-Base interactions energy: -429.398 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.003 local terms energy: -155.207518 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 2.186 (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: 23 Temperature: 0.950000 Total energy: -574.414266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.414266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.158871 (E_RNA) where: Base-Base interactions energy: -422.448 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.368 local terms energy: -155.342756 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -570.410864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.410864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.960322 (E_RNA) where: Base-Base interactions energy: -415.597 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.067 local terms energy: -155.296442 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -497.499929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.499929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.889760 (E_RNA) where: Base-Base interactions energy: -368.046 where: short stacking energy: -142.918 Base-Backbone interact. energy: -0.713 local terms energy: -137.130551 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -505.262898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.262898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.483602 (E_RNA) where: Base-Base interactions energy: -363.758 where: short stacking energy: -141.484 Base-Backbone interact. energy: -0.839 local terms energy: -148.886710 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 8.221 (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: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -486.861968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.861968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.457337 (E_RNA) where: Base-Base interactions energy: -363.693 where: short stacking energy: -136.054 Base-Backbone interact. energy: -0.371 local terms energy: -131.393709 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -427.223510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.223510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.413675 (E_RNA) where: Base-Base interactions energy: -307.533 where: short stacking energy: -122.832 Base-Backbone interact. energy: -0.726 local terms energy: -128.154465 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 9.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -405.465156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.465156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.974867 (E_RNA) where: Base-Base interactions energy: -309.494 where: short stacking energy: -116.921 Base-Backbone interact. energy: 9.581 local terms energy: -112.061787 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -413.109297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.109297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.620320 (E_RNA) where: Base-Base interactions energy: -302.580 where: short stacking energy: -119.722 Base-Backbone interact. energy: -0.674 local terms energy: -114.366198 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 4.511 (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: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -466.844190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.844190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.391455 (E_RNA) where: Base-Base interactions energy: -357.311 where: short stacking energy: -133.267 Base-Backbone interact. energy: 0.013 local terms energy: -117.093424 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 7.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -582.715584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.715584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.787695 (E_RNA) where: Base-Base interactions energy: -427.633 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.145 local terms energy: -157.009830 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -564.973654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.973654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.376579 (E_RNA) where: Base-Base interactions energy: -417.879 where: short stacking energy: -150.867 Base-Backbone interact. energy: 0.653 local terms energy: -148.150553 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -573.084221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.084221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.490506 (E_RNA) where: Base-Base interactions energy: -419.049 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.038 local terms energy: -154.403326 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -480.717768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.717768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.280240 (E_RNA) where: Base-Base interactions energy: -356.607 where: short stacking energy: -136.730 Base-Backbone interact. energy: 0.112 local terms energy: -131.785746 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -494.079639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.079639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.076383 (E_RNA) where: Base-Base interactions energy: -371.391 where: short stacking energy: -137.622 Base-Backbone interact. energy: -0.383 local terms energy: -131.302160 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 8.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -489.858402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.858402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.735316 (E_RNA) where: Base-Base interactions energy: -357.481 where: short stacking energy: -144.217 Base-Backbone interact. energy: -0.690 local terms energy: -142.563888 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 10.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -442.756339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.756339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.377480 (E_RNA) where: Base-Base interactions energy: -335.643 where: short stacking energy: -121.700 Base-Backbone interact. energy: -1.070 local terms energy: -112.664095 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -393.626140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.626140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.750858 (E_RNA) where: Base-Base interactions energy: -280.973 where: short stacking energy: -106.141 Base-Backbone interact. energy: 0.220 local terms energy: -120.997314 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 8.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -477.402550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.402550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.861759 (E_RNA) where: Base-Base interactions energy: -343.094 where: short stacking energy: -134.095 Base-Backbone interact. energy: -0.107 local terms energy: -138.660443 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -399.904080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.904080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.480003 (E_RNA) where: Base-Base interactions energy: -309.058 where: short stacking energy: -116.453 Base-Backbone interact. energy: 0.406 local terms energy: -100.828309 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 9.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -587.585917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.585917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.097619 (E_RNA) where: Base-Base interactions energy: -425.223 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.001 local terms energy: -164.873065 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -47.901 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: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -589.744637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.744637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.064370 (E_RNA) where: Base-Base interactions energy: -422.386 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.002 local terms energy: -167.677013 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -555.313491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.313491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.398437 (E_RNA) where: Base-Base interactions energy: -422.190 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.518 local terms energy: -135.690080 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -516.114670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.114670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.416739 (E_RNA) where: Base-Base interactions energy: -374.201 where: short stacking energy: -141.596 Base-Backbone interact. energy: -1.040 local terms energy: -145.176031 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -38.427 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: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -473.869591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.869591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.206253 (E_RNA) where: Base-Base interactions energy: -353.859 where: short stacking energy: -131.604 Base-Backbone interact. energy: -0.928 local terms energy: -126.418564 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: 7.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -498.799045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.799045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.132762 (E_RNA) where: Base-Base interactions energy: -368.688 where: short stacking energy: -138.893 Base-Backbone interact. energy: -0.468 local terms energy: -134.976872 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -39.413 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: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -418.802323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.802323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.587276 (E_RNA) where: Base-Base interactions energy: -314.226 where: short stacking energy: -114.386 Base-Backbone interact. energy: -1.206 local terms energy: -111.155880 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 7.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -474.075372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.075372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.657784 (E_RNA) where: Base-Base interactions energy: -347.242 where: short stacking energy: -127.446 Base-Backbone interact. energy: 1.574 local terms energy: -135.989891 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 7.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -403.772037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.772037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.607184 (E_RNA) where: Base-Base interactions energy: -299.283 where: short stacking energy: -117.160 Base-Backbone interact. energy: 0.708 local terms energy: -109.031754 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -380.506577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.506577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.533906 (E_RNA) where: Base-Base interactions energy: -283.045 where: short stacking energy: -112.700 Base-Backbone interact. energy: -0.221 local terms energy: -108.268288 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 11.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -607.537961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.537961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.594247 (E_RNA) where: Base-Base interactions energy: -443.090 where: short stacking energy: -171.028 Base-Backbone interact. energy: -0.001 local terms energy: -164.502875 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -581.898354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.898354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.119340 (E_RNA) where: Base-Base interactions energy: -426.204 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.009 local terms energy: -155.906248 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -569.208099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.208099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.957570 (E_RNA) where: Base-Base interactions energy: -409.728 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.471 local terms energy: -161.758499 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 2.749 (S_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: 26 Temperature: 1.050000 Total energy: -528.045412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.045412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.361755 (E_RNA) where: Base-Base interactions energy: -386.924 where: short stacking energy: -142.239 Base-Backbone interact. energy: -1.094 local terms energy: -143.344227 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -511.276545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.276545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.294885 (E_RNA) where: Base-Base interactions energy: -373.286 where: short stacking energy: -142.006 Base-Backbone interact. energy: -1.480 local terms energy: -140.528426 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -472.301011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.301011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.728496 (E_RNA) where: Base-Base interactions energy: -352.348 where: short stacking energy: -137.661 Base-Backbone interact. energy: -0.682 local terms energy: -127.303490 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -496.307020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.307020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.677749 (E_RNA) where: Base-Base interactions energy: -371.514 where: short stacking energy: -136.366 Base-Backbone interact. energy: -0.099 local terms energy: -130.064374 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -399.599791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.599791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.016677 (E_RNA) where: Base-Base interactions energy: -302.372 where: short stacking energy: -121.994 Base-Backbone interact. energy: -2.207 local terms energy: -104.437367 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 9.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -419.298985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.298985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.365476 (E_RNA) where: Base-Base interactions energy: -309.487 where: short stacking energy: -107.499 Base-Backbone interact. energy: -0.141 local terms energy: -114.737359 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -385.508746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.508746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.228049 (E_RNA) where: Base-Base interactions energy: -281.199 where: short stacking energy: -108.958 Base-Backbone interact. energy: 3.261 local terms energy: -117.290479 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 9.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -607.835546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.835546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.007666 (E_RNA) where: Base-Base interactions energy: -444.201 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.001 local terms energy: -163.806394 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -51.587 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: 27 Temperature: 0.950000 Total energy: -569.496726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.496726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.813100 (E_RNA) where: Base-Base interactions energy: -413.362 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.722 local terms energy: -158.729215 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -591.177405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.177405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.317925 (E_RNA) where: Base-Base interactions energy: -433.996 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.001 local terms energy: -157.320345 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -47.284 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: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -521.060221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.060221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.274310 (E_RNA) where: Base-Base interactions energy: -386.398 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.378 local terms energy: -138.497859 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -513.224032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.224032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.958210 (E_RNA) where: Base-Base interactions energy: -371.731 where: short stacking energy: -143.802 Base-Backbone interact. energy: -0.169 local terms energy: -145.058277 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -490.599616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.599616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.673465 (E_RNA) where: Base-Base interactions energy: -357.809 where: short stacking energy: -138.503 Base-Backbone interact. energy: -0.217 local terms energy: -134.647025 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -462.292666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.292666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.274450 (E_RNA) where: Base-Base interactions energy: -342.103 where: short stacking energy: -128.523 Base-Backbone interact. energy: -0.472 local terms energy: -126.699658 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 6.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -419.982556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.982556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.075268 (E_RNA) where: Base-Base interactions energy: -298.407 where: short stacking energy: -110.363 Base-Backbone interact. energy: 0.657 local terms energy: -128.400028 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -407.287507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.287507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.097958 (E_RNA) where: Base-Base interactions energy: -312.260 where: short stacking energy: -116.277 Base-Backbone interact. energy: -0.428 local terms energy: -99.409426 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 4.810 (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: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -370.432318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.432318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.095108 (E_RNA) where: Base-Base interactions energy: -280.689 where: short stacking energy: -110.941 Base-Backbone interact. energy: -0.118 local terms energy: -105.288440 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 15.663 (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: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -573.625839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.625839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.714296 (E_RNA) where: Base-Base interactions energy: -420.116 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.447 local terms energy: -156.150831 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 3.088 (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: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -598.043550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.043550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.272999 (E_RNA) where: Base-Base interactions energy: -436.257 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.000 local terms energy: -162.015697 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.671 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: 28 Temperature: 1.000000 Total energy: -583.685427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.685427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.792616 (E_RNA) where: Base-Base interactions energy: -444.477 where: short stacking energy: -174.925 Base-Backbone interact. energy: -0.042 local terms energy: -139.272800 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -48.363 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: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -512.808170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.808170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.213262 (E_RNA) where: Base-Base interactions energy: -379.906 where: short stacking energy: -140.746 Base-Backbone interact. energy: 1.584 local terms energy: -138.890859 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 4.405 (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: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -488.076734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.076734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.874052 (E_RNA) where: Base-Base interactions energy: -359.886 where: short stacking energy: -145.298 Base-Backbone interact. energy: -0.272 local terms energy: -138.716781 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 10.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -562.196915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.196915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.130456 (E_RNA) where: Base-Base interactions energy: -427.089 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.002 local terms energy: -136.234167 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -440.634239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.634239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.389105 (E_RNA) where: Base-Base interactions energy: -323.473 where: short stacking energy: -120.158 Base-Backbone interact. energy: 4.524 local terms energy: -125.988942 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -455.189091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.189091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.458295 (E_RNA) where: Base-Base interactions energy: -334.549 where: short stacking energy: -130.831 Base-Backbone interact. energy: -0.233 local terms energy: -129.676390 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 9.269 (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: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -357.316051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.316051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.910430 (E_RNA) where: Base-Base interactions energy: -259.433 where: short stacking energy: -79.938 Base-Backbone interact. energy: 2.410 local terms energy: -110.887812 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -22.864 Dist. restrs. and SS energy: 10.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -393.869082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.869082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.763067 (E_RNA) where: Base-Base interactions energy: -296.450 where: short stacking energy: -117.420 Base-Backbone interact. energy: -0.525 local terms energy: -110.787876 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 13.894 (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: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -581.456815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.456815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.635923 (E_RNA) where: Base-Base interactions energy: -422.943 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.463 local terms energy: -161.229801 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -47.608 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: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -598.374584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.374584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.694647 (E_RNA) where: Base-Base interactions energy: -437.881 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.090 local terms energy: -160.723879 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -585.720520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.720520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.816315 (E_RNA) where: Base-Base interactions energy: -443.774 where: short stacking energy: -171.764 Base-Backbone interact. energy: -0.003 local terms energy: -142.039795 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -521.894435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.894435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.475894 (E_RNA) where: Base-Base interactions energy: -384.841 where: short stacking energy: -143.866 Base-Backbone interact. energy: -0.753 local terms energy: -138.881638 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 2.581 (S_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: 29 Temperature: 1.100000 Total energy: -492.198749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.198749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.209512 (E_RNA) where: Base-Base interactions energy: -365.719 where: short stacking energy: -137.307 Base-Backbone interact. energy: -0.072 local terms energy: -131.418675 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -575.962260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.962260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.109418 (E_RNA) where: Base-Base interactions energy: -425.606 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.123 local terms energy: -150.380447 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -49.714 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: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -446.040175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.040175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.597574 (E_RNA) where: Base-Base interactions energy: -341.081 where: short stacking energy: -121.854 Base-Backbone interact. energy: 8.578 local terms energy: -116.519591 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -456.549101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.549101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.065126 (E_RNA) where: Base-Base interactions energy: -343.513 where: short stacking energy: -131.156 Base-Backbone interact. energy: -1.024 local terms energy: -114.527677 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -357.522292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.522292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.114870 (E_RNA) where: Base-Base interactions energy: -259.561 where: short stacking energy: -105.053 Base-Backbone interact. energy: 1.817 local terms energy: -109.370778 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -28.356 Dist. restrs. and SS energy: 9.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -409.966220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.966220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.982091 (E_RNA) where: Base-Base interactions energy: -308.181 where: short stacking energy: -110.810 Base-Backbone interact. energy: 2.037 local terms energy: -114.838121 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 11.016 (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: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -612.286952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.286952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.471465 (E_RNA) where: Base-Base interactions energy: -447.350 where: short stacking energy: -174.578 Base-Backbone interact. energy: -0.173 local terms energy: -164.948403 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -51.305 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: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -561.214018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.214018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.376583 (E_RNA) where: Base-Base interactions energy: -421.866 where: short stacking energy: -161.909 Base-Backbone interact. energy: -1.572 local terms energy: -140.938453 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -601.991050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.991050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.138152 (E_RNA) where: Base-Base interactions energy: -444.242 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.001 local terms energy: -158.893132 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -517.606959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.606959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.794143 (E_RNA) where: Base-Base interactions energy: -388.109 where: short stacking energy: -142.158 Base-Backbone interact. energy: -0.768 local terms energy: -133.916610 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -574.019664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.019664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.218526 (E_RNA) where: Base-Base interactions energy: -428.628 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.002 local terms energy: -145.588400 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -50.081 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: 30 Temperature: 1.150000 Total energy: -488.896364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.896364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.402872 (E_RNA) where: Base-Base interactions energy: -364.832 where: short stacking energy: -123.050 Base-Backbone interact. energy: 0.410 local terms energy: -125.980420 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -470.251075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.251075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.807615 (E_RNA) where: Base-Base interactions energy: -345.237 where: short stacking energy: -131.247 Base-Backbone interact. energy: -0.705 local terms energy: -132.865938 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 8.557 (S_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: 30 Temperature: 1.250000 Total energy: -420.082154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.082154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.890942 (E_RNA) where: Base-Base interactions energy: -310.195 where: short stacking energy: -114.064 Base-Backbone interact. energy: 0.411 local terms energy: -117.107016 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -387.645187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.645187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.569853 (E_RNA) where: Base-Base interactions energy: -292.774 where: short stacking energy: -99.488 Base-Backbone interact. energy: 0.060 local terms energy: -111.855450 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 16.925 (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: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -378.309194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.309194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.611475 (E_RNA) where: Base-Base interactions energy: -279.462 where: short stacking energy: -106.902 Base-Backbone interact. energy: 0.030 local terms energy: -109.129953 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 9.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -604.091226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.091226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.354195 (E_RNA) where: Base-Base interactions energy: -447.525 where: short stacking energy: -177.735 Base-Backbone interact. energy: -0.002 local terms energy: -156.827747 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -600.832408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.832408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.944302 (E_RNA) where: Base-Base interactions energy: -445.468 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.157 local terms energy: -155.319904 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -49.808 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: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -561.469883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.469883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.602132 (E_RNA) where: Base-Base interactions energy: -415.926 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.737 local terms energy: -147.939696 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -588.051232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.051232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.740326 (E_RNA) where: Base-Base interactions energy: -431.549 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.211 local terms energy: -156.980239 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -48.445 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: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -520.587959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.587959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.213065 (E_RNA) where: Base-Base interactions energy: -392.656 where: short stacking energy: -148.670 Base-Backbone interact. energy: 0.238 local terms energy: -132.794527 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -465.433876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.433876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.904554 (E_RNA) where: Base-Base interactions energy: -352.360 where: short stacking energy: -134.551 Base-Backbone interact. energy: -1.353 local terms energy: -122.191826 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 10.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -476.966373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.966373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.450869 (E_RNA) where: Base-Base interactions energy: -350.089 where: short stacking energy: -132.495 Base-Backbone interact. energy: -0.107 local terms energy: -132.254581 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 5.484 (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: 31 Temperature: 1.250000 Total energy: -418.106832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.106832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.957457 (E_RNA) where: Base-Base interactions energy: -308.882 where: short stacking energy: -126.864 Base-Backbone interact. energy: 4.173 local terms energy: -123.248368 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -29.070 Dist. restrs. and SS energy: 9.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -391.331567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.331567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.256119 (E_RNA) where: Base-Base interactions energy: -282.614 where: short stacking energy: -103.177 Base-Backbone interact. energy: 4.418 local terms energy: -121.060256 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -32.851 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: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -379.082026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.082026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.308195 (E_RNA) where: Base-Base interactions energy: -272.911 where: short stacking energy: -106.436 Base-Backbone interact. energy: 0.324 local terms energy: -117.720998 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 11.226 (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: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -605.659169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.659169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.863302 (E_RNA) where: Base-Base interactions energy: -446.901 where: short stacking energy: -173.738 Base-Backbone interact. energy: -0.001 local terms energy: -158.961083 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -48.560 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: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -600.212171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.212171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.414323 (E_RNA) where: Base-Base interactions energy: -434.609 where: short stacking energy: -168.644 Base-Backbone interact. energy: -0.002 local terms energy: -165.802691 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -601.584872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.584872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.179966 (E_RNA) where: Base-Base interactions energy: -444.173 where: short stacking energy: -173.762 Base-Backbone interact. energy: -0.006 local terms energy: -158.001184 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -51.187 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: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -551.104558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.104558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.503268 (E_RNA) where: Base-Base interactions energy: -406.545 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.354 local terms energy: -146.604046 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -44.743 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: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -526.429096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.429096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.234569 (E_RNA) where: Base-Base interactions energy: -392.532 where: short stacking energy: -145.118 Base-Backbone interact. energy: -0.138 local terms energy: -137.564256 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -475.454239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.454239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.619652 (E_RNA) where: Base-Base interactions energy: -340.136 where: short stacking energy: -125.078 Base-Backbone interact. energy: 0.113 local terms energy: -139.597033 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -489.185443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.185443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.509536 (E_RNA) where: Base-Base interactions energy: -358.208 where: short stacking energy: -135.490 Base-Backbone interact. energy: -0.036 local terms energy: -136.265185 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -414.390607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.390607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.837275 (E_RNA) where: Base-Base interactions energy: -287.905 where: short stacking energy: -116.386 Base-Backbone interact. energy: -1.762 local terms energy: -131.169897 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -391.470146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.470146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.467466 (E_RNA) where: Base-Base interactions energy: -306.884 where: short stacking energy: -111.882 Base-Backbone interact. energy: 5.288 local terms energy: -97.871038 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 7.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -386.949827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.949827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.578478 (E_RNA) where: Base-Base interactions energy: -283.415 where: short stacking energy: -102.572 Base-Backbone interact. energy: 3.651 local terms energy: -122.225926 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 14.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -612.506883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.506883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.627895 (E_RNA) where: Base-Base interactions energy: -446.286 where: short stacking energy: -170.085 Base-Backbone interact. energy: -0.001 local terms energy: -166.340637 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -606.614954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.614954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.730203 (E_RNA) where: Base-Base interactions energy: -448.114 where: short stacking energy: -174.918 Base-Backbone interact. energy: -0.001 local terms energy: -158.615528 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -50.928 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: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -602.611316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.611316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.713741 (E_RNA) where: Base-Base interactions energy: -439.489 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.124 local terms energy: -163.100508 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -552.925151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.925151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.305741 (E_RNA) where: Base-Base interactions energy: -400.448 where: short stacking energy: -146.322 Base-Backbone interact. energy: -0.354 local terms energy: -156.503658 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 4.381 (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: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -551.573658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.573658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.761335 (E_RNA) where: Base-Base interactions energy: -407.851 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.530 local terms energy: -146.380429 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -45.377 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: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -456.622863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.622863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.225256 (E_RNA) where: Base-Base interactions energy: -330.861 where: short stacking energy: -119.569 Base-Backbone interact. energy: -0.723 local terms energy: -129.641317 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -486.848018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.848018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.033658 (E_RNA) where: Base-Base interactions energy: -355.337 where: short stacking energy: -133.178 Base-Backbone interact. energy: -0.171 local terms energy: -136.525137 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -420.267524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.267524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.494391 (E_RNA) where: Base-Base interactions energy: -313.708 where: short stacking energy: -107.916 Base-Backbone interact. energy: -0.860 local terms energy: -112.925794 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 7.227 (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: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -380.161913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.161913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.133627 (E_RNA) where: Base-Base interactions energy: -278.220 where: short stacking energy: -109.400 Base-Backbone interact. energy: -0.677 local terms energy: -113.236393 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 11.972 (S_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: 33 Temperature: 1.350000 Total energy: -397.951754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.951754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.138486 (E_RNA) where: Base-Base interactions energy: -299.687 where: short stacking energy: -108.311 Base-Backbone interact. energy: 1.786 local terms energy: -110.237391 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 10.187 (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: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -603.607963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.607963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.767186 (E_RNA) where: Base-Base interactions energy: -443.421 where: short stacking energy: -173.923 Base-Backbone interact. energy: -0.001 local terms energy: -160.345988 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.356 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: 34 Temperature: 0.950000 Total energy: -608.418550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.418550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.711478 (E_RNA) where: Base-Base interactions energy: -444.920 where: short stacking energy: -172.758 Base-Backbone interact. energy: -0.003 local terms energy: -163.788323 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -49.772 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: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -600.994390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.994390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.172528 (E_RNA) where: Base-Base interactions energy: -440.858 where: short stacking energy: -172.568 Base-Backbone interact. energy: -0.244 local terms energy: -160.070458 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -50.248 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: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -566.083475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.083475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.476460 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.390 local terms energy: -142.856901 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -46.274 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: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -554.064983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.064983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.503024 (E_RNA) where: Base-Base interactions energy: -415.042 where: short stacking energy: -160.619 Base-Backbone interact. energy: -1.235 local terms energy: -140.225699 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -480.267616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.267616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.903383 (E_RNA) where: Base-Base interactions energy: -362.027 where: short stacking energy: -141.041 Base-Backbone interact. energy: -0.498 local terms energy: -126.378274 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 8.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -479.252085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.252085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.411446 (E_RNA) where: Base-Base interactions energy: -352.257 where: short stacking energy: -136.878 Base-Backbone interact. energy: 5.375 local terms energy: -139.529527 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -426.773655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.773655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.319660 (E_RNA) where: Base-Base interactions energy: -305.692 where: short stacking energy: -116.780 Base-Backbone interact. energy: 0.785 local terms energy: -130.412843 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 8.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -436.557641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.557641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.780177 (E_RNA) where: Base-Base interactions energy: -332.282 where: short stacking energy: -124.600 Base-Backbone interact. energy: -0.097 local terms energy: -108.400928 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -385.258938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.258938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.464808 (E_RNA) where: Base-Base interactions energy: -283.871 where: short stacking energy: -108.938 Base-Backbone interact. energy: -1.149 local terms energy: -112.444618 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: 12.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -602.373045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.373045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.549770 (E_RNA) where: Base-Base interactions energy: -438.745 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.003 local terms energy: -163.801446 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -50.071 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: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -606.008564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.008564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.283342 (E_RNA) where: Base-Base interactions energy: -441.873 where: short stacking energy: -169.665 Base-Backbone interact. energy: -0.001 local terms energy: -164.595227 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -607.407476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.407476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.660808 (E_RNA) where: Base-Base interactions energy: -440.147 where: short stacking energy: -170.227 Base-Backbone interact. energy: -0.042 local terms energy: -167.471471 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -51.171 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: 35 Temperature: 1.050000 Total energy: -551.390923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.390923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.142236 (E_RNA) where: Base-Base interactions energy: -412.327 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.505 local terms energy: -142.310449 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -567.290647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.290647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.774311 (E_RNA) where: Base-Base interactions energy: -420.064 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.314 local terms energy: -147.395947 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -497.017072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.017072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.963722 (E_RNA) where: Base-Base interactions energy: -372.883 where: short stacking energy: -144.039 Base-Backbone interact. energy: 3.198 local terms energy: -133.279335 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -475.030277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.030277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.552493 (E_RNA) where: Base-Base interactions energy: -357.743 where: short stacking energy: -134.725 Base-Backbone interact. energy: 1.014 local terms energy: -124.823544 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -507.532227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.532227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.060407 (E_RNA) where: Base-Base interactions energy: -374.189 where: short stacking energy: -139.719 Base-Backbone interact. energy: 0.193 local terms energy: -134.064463 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -394.567570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.567570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.386640 (E_RNA) where: Base-Base interactions energy: -282.126 where: short stacking energy: -99.879 Base-Backbone interact. energy: -1.123 local terms energy: -120.138178 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -388.873731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.873731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.913702 (E_RNA) where: Base-Base interactions energy: -299.280 where: short stacking energy: -106.602 Base-Backbone interact. energy: 0.547 local terms energy: -97.180611 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -600.616303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.616303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.769894 (E_RNA) where: Base-Base interactions energy: -434.066 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.251 local terms energy: -166.486554 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -602.687072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.687072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.708952 (E_RNA) where: Base-Base interactions energy: -441.014 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.003 local terms energy: -161.692424 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -599.723042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.723042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.812165 (E_RNA) where: Base-Base interactions energy: -434.226 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.003 local terms energy: -165.583065 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -546.435407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.435407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.550182 (E_RNA) where: Base-Base interactions energy: -405.496 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.400 local terms energy: -143.754017 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -559.567286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.567286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.078905 (E_RNA) where: Base-Base interactions energy: -421.967 where: short stacking energy: -155.538 Base-Backbone interact. energy: 0.724 local terms energy: -138.836645 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -44.724 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: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -491.155291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.155291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.884939 (E_RNA) where: Base-Base interactions energy: -364.179 where: short stacking energy: -144.926 Base-Backbone interact. energy: 0.529 local terms energy: -133.235449 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -522.639394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.639394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.448295 (E_RNA) where: Base-Base interactions energy: -401.151 where: short stacking energy: -152.159 Base-Backbone interact. energy: 2.282 local terms energy: -124.578542 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -473.357477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.357477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.264825 (E_RNA) where: Base-Base interactions energy: -349.963 where: short stacking energy: -128.560 Base-Backbone interact. energy: -1.313 local terms energy: -130.988835 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 8.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -416.653387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.653387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.740320 (E_RNA) where: Base-Base interactions energy: -300.251 where: short stacking energy: -113.387 Base-Backbone interact. energy: 1.931 local terms energy: -129.420207 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 11.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -373.541584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.541584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.337365 (E_RNA) where: Base-Base interactions energy: -277.592 where: short stacking energy: -106.931 Base-Backbone interact. energy: -0.377 local terms energy: -105.368848 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 9.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -602.879433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.879433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.435698 (E_RNA) where: Base-Base interactions energy: -439.357 where: short stacking energy: -174.408 Base-Backbone interact. energy: -0.006 local terms energy: -164.073054 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -606.040235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.040235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.130928 (E_RNA) where: Base-Base interactions energy: -443.278 where: short stacking energy: -173.434 Base-Backbone interact. energy: -0.002 local terms energy: -162.850362 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -53.002 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -596.992600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.992600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.154739 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.249 local terms energy: -157.725375 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -50.111 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: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -575.504577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.504577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.860755 (E_RNA) where: Base-Base interactions energy: -422.429 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.209 local terms energy: -153.222614 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -547.636797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.636797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.721057 (E_RNA) where: Base-Base interactions energy: -400.257 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.435 local terms energy: -150.029282 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -537.053014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.053014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.763924 (E_RNA) where: Base-Base interactions energy: -406.214 where: short stacking energy: -154.601 Base-Backbone interact. energy: 1.415 local terms energy: -133.965762 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -478.793179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.793179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.438001 (E_RNA) where: Base-Base interactions energy: -364.512 where: short stacking energy: -132.367 Base-Backbone interact. energy: 0.232 local terms energy: -120.158756 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -480.366983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.366983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.136716 (E_RNA) where: Base-Base interactions energy: -366.871 where: short stacking energy: -132.819 Base-Backbone interact. energy: -1.537 local terms energy: -113.728209 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -422.622536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.622536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.360964 (E_RNA) where: Base-Base interactions energy: -319.438 where: short stacking energy: -115.090 Base-Backbone interact. energy: 0.862 local terms energy: -113.785869 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: 9.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -384.899320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.899320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.023789 (E_RNA) where: Base-Base interactions energy: -268.621 where: short stacking energy: -107.397 Base-Backbone interact. energy: -0.560 local terms energy: -123.842354 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: 8.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -609.219644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.219644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.387407 (E_RNA) where: Base-Base interactions energy: -441.913 where: short stacking energy: -175.003 Base-Backbone interact. energy: -0.576 local terms energy: -166.898503 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -601.814189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.814189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.093363 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.022 local terms energy: -161.655800 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -595.570121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.740848 (E_RNA) where: Base-Base interactions energy: -438.129 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.000 local terms energy: -157.611090 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -48.772 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: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -585.189562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.189562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.248032 (E_RNA) where: Base-Base interactions energy: -430.979 where: short stacking energy: -165.377 Base-Backbone interact. energy: 1.445 local terms energy: -155.714099 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -45.791 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: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -558.297030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.297030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.374163 (E_RNA) where: Base-Base interactions energy: -403.791 where: short stacking energy: -155.753 Base-Backbone interact. energy: -1.072 local terms energy: -156.511061 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -534.677854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.677854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.856961 (E_RNA) where: Base-Base interactions energy: -395.203 where: short stacking energy: -148.888 Base-Backbone interact. energy: 1.303 local terms energy: -140.956957 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -485.133625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.133625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.491421 (E_RNA) where: Base-Base interactions energy: -359.595 where: short stacking energy: -133.826 Base-Backbone interact. energy: -1.023 local terms energy: -130.874168 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -471.535720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.535720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.645148 (E_RNA) where: Base-Base interactions energy: -338.411 where: short stacking energy: -129.272 Base-Backbone interact. energy: -0.142 local terms energy: -139.092040 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -392.554222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.554222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.474221 (E_RNA) where: Base-Base interactions energy: -281.345 where: short stacking energy: -100.980 Base-Backbone interact. energy: -0.563 local terms energy: -117.565518 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -408.575370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.575370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.410116 (E_RNA) where: Base-Base interactions energy: -307.043 where: short stacking energy: -115.099 Base-Backbone interact. energy: -0.659 local terms energy: -111.707607 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 10.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -611.045644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.045644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.141937 (E_RNA) where: Base-Base interactions energy: -444.730 where: short stacking energy: -171.954 Base-Backbone interact. energy: -0.000 local terms energy: -166.411432 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -613.474009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.474009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.490916 (E_RNA) where: Base-Base interactions energy: -452.057 where: short stacking energy: -175.425 Base-Backbone interact. energy: -0.029 local terms energy: -161.571501 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -600.489655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.489655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.582953 (E_RNA) where: Base-Base interactions energy: -436.859 where: short stacking energy: -171.981 Base-Backbone interact. energy: -0.239 local terms energy: -163.485838 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -51.997 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: 39 Temperature: 1.050000 Total energy: -568.824853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.824853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.326984 (E_RNA) where: Base-Base interactions energy: -418.357 where: short stacking energy: -152.340 Base-Backbone interact. energy: -0.292 local terms energy: -150.678245 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -46.085 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: 39 Temperature: 1.100000 Total energy: -556.087370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.087370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.074536 (E_RNA) where: Base-Base interactions energy: -396.119 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.437 local terms energy: -163.579778 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -521.879660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.879660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.896646 (E_RNA) where: Base-Base interactions energy: -384.946 where: short stacking energy: -143.231 Base-Backbone interact. energy: -1.193 local terms energy: -136.757682 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -38.401 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: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -492.981592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.981592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.600335 (E_RNA) where: Base-Base interactions energy: -366.677 where: short stacking energy: -133.473 Base-Backbone interact. energy: -1.887 local terms energy: -128.036564 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -465.713967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.713967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.328799 (E_RNA) where: Base-Base interactions energy: -339.329 where: short stacking energy: -126.027 Base-Backbone interact. energy: -0.130 local terms energy: -128.870149 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -383.453700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.453700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.240041 (E_RNA) where: Base-Base interactions energy: -300.063 where: short stacking energy: -100.494 Base-Backbone interact. energy: -0.518 local terms energy: -95.659560 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 12.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -399.716632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.716632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.621828 (E_RNA) where: Base-Base interactions energy: -309.201 where: short stacking energy: -111.676 Base-Backbone interact. energy: 1.077 local terms energy: -102.497838 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 10.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -613.037503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.037503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.075073 (E_RNA) where: Base-Base interactions energy: -446.282 where: short stacking energy: -172.994 Base-Backbone interact. energy: -0.007 local terms energy: -166.786089 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -605.981930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.981930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.202997 (E_RNA) where: Base-Base interactions energy: -438.244 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.003 local terms energy: -167.956365 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -603.658846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.658846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.097849 (E_RNA) where: Base-Base interactions energy: -448.909 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.002 local terms energy: -155.186707 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -572.569072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.569072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.693196 (E_RNA) where: Base-Base interactions energy: -425.146 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.001 local terms energy: -147.546168 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -559.919239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.919239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.330624 (E_RNA) where: Base-Base interactions energy: -408.598 where: short stacking energy: -153.272 Base-Backbone interact. energy: -0.659 local terms energy: -153.573303 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -524.680763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.680763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.330997 (E_RNA) where: Base-Base interactions energy: -384.859 where: short stacking energy: -142.680 Base-Backbone interact. energy: -0.897 local terms energy: -139.574987 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -38.536 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: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -491.398901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.398901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.794812 (E_RNA) where: Base-Base interactions energy: -363.345 where: short stacking energy: -137.592 Base-Backbone interact. energy: -0.864 local terms energy: -131.586024 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -36.457 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: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -474.269656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.269656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.260728 (E_RNA) where: Base-Base interactions energy: -353.127 where: short stacking energy: -124.837 Base-Backbone interact. energy: -0.015 local terms energy: -123.118046 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -403.635453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.635453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.485097 (E_RNA) where: Base-Base interactions energy: -289.371 where: short stacking energy: -109.739 Base-Backbone interact. energy: -1.088 local terms energy: -126.025812 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 12.850 (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: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -382.041972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.041972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.082212 (E_RNA) where: Base-Base interactions energy: -271.088 where: short stacking energy: -92.373 Base-Backbone interact. energy: 1.432 local terms energy: -116.426410 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -612.669605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.669605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.957956 (E_RNA) where: Base-Base interactions energy: -441.207 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.000 local terms energy: -171.750784 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -49.668 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: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -606.032850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.032850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.276360 (E_RNA) where: Base-Base interactions energy: -438.046 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.053 local terms energy: -168.535558 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -597.166809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.166809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.237572 (E_RNA) where: Base-Base interactions energy: -437.973 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.002 local terms energy: -159.262628 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -554.359949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.359949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.012360 (E_RNA) where: Base-Base interactions energy: -416.480 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.191 local terms energy: -144.221949 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.880 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -575.386915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.386915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.527178 (E_RNA) where: Base-Base interactions energy: -426.825 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.098 local terms energy: -148.604221 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -47.156 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: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -500.711413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.711413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.763081 (E_RNA) where: Base-Base interactions energy: -360.459 where: short stacking energy: -134.971 Base-Backbone interact. energy: -0.830 local terms energy: -143.473710 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -511.844005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.844005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.514949 (E_RNA) where: Base-Base interactions energy: -385.131 where: short stacking energy: -141.297 Base-Backbone interact. energy: 0.487 local terms energy: -127.870565 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -37.612 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: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -419.046613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.046613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.090808 (E_RNA) where: Base-Base interactions energy: -314.059 where: short stacking energy: -112.334 Base-Backbone interact. energy: 0.567 local terms energy: -110.599060 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -453.834938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.834938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.423583 (E_RNA) where: Base-Base interactions energy: -338.614 where: short stacking energy: -121.640 Base-Backbone interact. energy: 1.097 local terms energy: -118.907030 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -385.642526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.642526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.117950 (E_RNA) where: Base-Base interactions energy: -298.046 where: short stacking energy: -108.018 Base-Backbone interact. energy: 1.831 local terms energy: -94.903150 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -611.956048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.956048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.211290 (E_RNA) where: Base-Base interactions energy: -442.978 where: short stacking energy: -173.313 Base-Backbone interact. energy: -0.001 local terms energy: -169.650829 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -603.289067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.289067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.525843 (E_RNA) where: Base-Base interactions energy: -434.251 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.001 local terms energy: -169.273601 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -47.749 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: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -595.774276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.774276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.112199 (E_RNA) where: Base-Base interactions energy: -445.837 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.007 local terms energy: -150.268622 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -47.089 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: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -561.262915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.262915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.236732 (E_RNA) where: Base-Base interactions energy: -413.876 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.385 local terms energy: -153.017594 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -567.297785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.297785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.210910 (E_RNA) where: Base-Base interactions energy: -422.482 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.005 local terms energy: -145.724092 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -496.995349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.995349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.880764 (E_RNA) where: Base-Base interactions energy: -375.169 where: short stacking energy: -145.334 Base-Backbone interact. energy: -1.040 local terms energy: -127.671649 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -509.180785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.180785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.362206 (E_RNA) where: Base-Base interactions energy: -372.798 where: short stacking energy: -141.993 Base-Backbone interact. energy: 0.464 local terms energy: -139.028397 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -419.550610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.550610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.458846 (E_RNA) where: Base-Base interactions energy: -314.111 where: short stacking energy: -113.362 Base-Backbone interact. energy: -0.817 local terms energy: -113.530981 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -456.641183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.641183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.156603 (E_RNA) where: Base-Base interactions energy: -336.048 where: short stacking energy: -131.428 Base-Backbone interact. energy: -0.010 local terms energy: -125.098036 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -374.728202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.728202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.636855 (E_RNA) where: Base-Base interactions energy: -275.156 where: short stacking energy: -97.651 Base-Backbone interact. energy: -0.285 local terms energy: -108.196304 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -26.166 Dist. restrs. and SS energy: 8.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -614.288366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.288366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.500944 (E_RNA) where: Base-Base interactions energy: -445.754 where: short stacking energy: -175.483 Base-Backbone interact. energy: -0.001 local terms energy: -168.746232 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -51.807 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: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -611.024851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.024851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.099471 (E_RNA) where: Base-Base interactions energy: -446.217 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.001 local terms energy: -164.881828 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -49.932 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: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -602.335421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.335421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.099931 (E_RNA) where: Base-Base interactions energy: -439.116 where: short stacking energy: -175.967 Base-Backbone interact. energy: -0.123 local terms energy: -163.860355 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -50.709 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: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -582.749540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.749540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.231102 (E_RNA) where: Base-Base interactions energy: -433.308 where: short stacking energy: -172.234 Base-Backbone interact. energy: -0.001 local terms energy: -149.922062 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.630 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: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -550.374442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.374442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.636231 (E_RNA) where: Base-Base interactions energy: -413.842 where: short stacking energy: -153.215 Base-Backbone interact. energy: -0.518 local terms energy: -141.059863 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -523.194797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.194797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.799390 (E_RNA) where: Base-Base interactions energy: -380.628 where: short stacking energy: -141.080 Base-Backbone interact. energy: 0.732 local terms energy: -146.998012 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -495.711078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.711078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.196008 (E_RNA) where: Base-Base interactions energy: -377.455 where: short stacking energy: -143.931 Base-Backbone interact. energy: 0.297 local terms energy: -123.038290 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -481.356822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.356822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.881516 (E_RNA) where: Base-Base interactions energy: -357.579 where: short stacking energy: -138.929 Base-Backbone interact. energy: 0.640 local terms energy: -126.942498 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -386.814429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.814429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.705597 (E_RNA) where: Base-Base interactions energy: -301.020 where: short stacking energy: -109.186 Base-Backbone interact. energy: 1.776 local terms energy: -105.461424 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 17.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -388.022426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.022426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.966860 (E_RNA) where: Base-Base interactions energy: -277.943 where: short stacking energy: -106.553 Base-Backbone interact. energy: 0.755 local terms energy: -121.779111 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 10.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -606.973777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.973777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.055778 (E_RNA) where: Base-Base interactions energy: -450.945 where: short stacking energy: -174.829 Base-Backbone interact. energy: -0.004 local terms energy: -156.107046 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -598.135561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.135561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.249995 (E_RNA) where: Base-Base interactions energy: -436.875 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.001 local terms energy: -161.373740 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -49.513 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: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -595.491312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.491312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.523886 (E_RNA) where: Base-Base interactions energy: -432.463 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.001 local terms energy: -163.060534 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -48.797 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: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -576.345062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.345062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.732892 (E_RNA) where: Base-Base interactions energy: -421.998 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.005 local terms energy: -154.729128 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -548.463572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.463572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.792597 (E_RNA) where: Base-Base interactions energy: -406.347 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.643 local terms energy: -145.225354 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -518.508139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.508139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.259127 (E_RNA) where: Base-Base interactions energy: -380.011 where: short stacking energy: -143.126 Base-Backbone interact. energy: -2.070 local terms energy: -140.169380 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -493.077158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.077158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.499315 (E_RNA) where: Base-Base interactions energy: -367.863 where: short stacking energy: -134.881 Base-Backbone interact. energy: -0.157 local terms energy: -127.479618 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -475.432780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.432780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.054760 (E_RNA) where: Base-Base interactions energy: -347.996 where: short stacking energy: -130.820 Base-Backbone interact. energy: -0.738 local terms energy: -130.320919 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -383.598605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.598605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.560195 (E_RNA) where: Base-Base interactions energy: -282.843 where: short stacking energy: -101.798 Base-Backbone interact. energy: 0.051 local terms energy: -110.768074 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -24.996 Dist. restrs. and SS energy: 9.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -389.409724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.409724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.608696 (E_RNA) where: Base-Base interactions energy: -294.435 where: short stacking energy: -108.078 Base-Backbone interact. energy: -0.244 local terms energy: -105.929531 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 11.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -600.393333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.393333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.571458 (E_RNA) where: Base-Base interactions energy: -435.178 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.006 local terms energy: -165.388053 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -603.744436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.744436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.789693 (E_RNA) where: Base-Base interactions energy: -439.112 where: short stacking energy: -173.691 Base-Backbone interact. energy: -0.394 local terms energy: -164.546503 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -594.164988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.164988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.365420 (E_RNA) where: Base-Base interactions energy: -442.853 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.001 local terms energy: -151.511100 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -49.784 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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -584.451939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.451939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.799251 (E_RNA) where: Base-Base interactions energy: -432.103 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.000 local terms energy: -152.695965 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -48.289 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: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -551.064627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.064627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.876105 (E_RNA) where: Base-Base interactions energy: -398.201 where: short stacking energy: -153.532 Base-Backbone interact. energy: -0.542 local terms energy: -156.133303 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -504.391748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.391748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.009570 (E_RNA) where: Base-Base interactions energy: -366.064 where: short stacking energy: -130.218 Base-Backbone interact. energy: 2.769 local terms energy: -142.713974 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -540.405976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.405976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.286927 (E_RNA) where: Base-Base interactions energy: -400.350 where: short stacking energy: -154.254 Base-Backbone interact. energy: -1.407 local terms energy: -139.529187 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -37.288 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: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -489.671747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.671747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.435349 (E_RNA) where: Base-Base interactions energy: -356.752 where: short stacking energy: -136.343 Base-Backbone interact. energy: -1.699 local terms energy: -135.984847 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -370.815136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.815136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.059742 (E_RNA) where: Base-Base interactions energy: -265.073 where: short stacking energy: -102.802 Base-Backbone interact. energy: -0.388 local terms energy: -118.599208 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 13.245 (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: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -403.615662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.615662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.689845 (E_RNA) where: Base-Base interactions energy: -286.809 where: short stacking energy: -112.100 Base-Backbone interact. energy: -0.958 local terms energy: -120.922929 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -26.575 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -609.710544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.710544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.812096 (E_RNA) where: Base-Base interactions energy: -453.785 where: short stacking energy: -176.677 Base-Backbone interact. energy: -0.001 local terms energy: -157.509625 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -594.385655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.385655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.612785 (E_RNA) where: Base-Base interactions energy: -433.866 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.003 local terms energy: -160.744343 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -48.778 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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -595.486212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.486212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.776801 (E_RNA) where: Base-Base interactions energy: -439.634 where: short stacking energy: -172.838 Base-Backbone interact. energy: -0.001 local terms energy: -156.142173 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -48.314 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: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -585.971086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.971086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.329851 (E_RNA) where: Base-Base interactions energy: -433.371 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.001 local terms energy: -152.958485 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -508.727983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.727983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.645196 (E_RNA) where: Base-Base interactions energy: -382.774 where: short stacking energy: -137.901 Base-Backbone interact. energy: -0.034 local terms energy: -127.836731 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -535.480074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.480074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.860689 (E_RNA) where: Base-Base interactions energy: -405.624 where: short stacking energy: -144.885 Base-Backbone interact. energy: -0.450 local terms energy: -129.787316 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -41.688 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: 46 Temperature: 1.200000 Total energy: -494.929091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.929091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.170634 (E_RNA) where: Base-Base interactions energy: -374.122 where: short stacking energy: -142.023 Base-Backbone interact. energy: -0.616 local terms energy: -122.432777 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -507.321948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.321948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.837380 (E_RNA) where: Base-Base interactions energy: -373.745 where: short stacking energy: -137.209 Base-Backbone interact. energy: -0.342 local terms energy: -135.279360 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -418.853769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.853769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.976846 (E_RNA) where: Base-Base interactions energy: -304.488 where: short stacking energy: -123.312 Base-Backbone interact. energy: -0.173 local terms energy: -125.316016 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 11.123 (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: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -380.602030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.602030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.419045 (E_RNA) where: Base-Base interactions energy: -280.049 where: short stacking energy: -107.419 Base-Backbone interact. energy: 1.221 local terms energy: -114.590709 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -27.784 Dist. restrs. and SS energy: 12.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -609.041026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.041026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.302034 (E_RNA) where: Base-Base interactions energy: -439.896 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.001 local terms energy: -171.011045 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -593.276914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.276914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.600354 (E_RNA) where: Base-Base interactions energy: -440.145 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.327 local terms energy: -153.128131 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -583.936361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.936361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.066580 (E_RNA) where: Base-Base interactions energy: -430.824 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.158 local terms energy: -153.084982 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -585.121649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.121649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.527423 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.001 local terms energy: -154.336454 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -516.087381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.087381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.938330 (E_RNA) where: Base-Base interactions energy: -379.820 where: short stacking energy: -136.721 Base-Backbone interact. energy: -0.014 local terms energy: -138.103925 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -550.840019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.840019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.684581 (E_RNA) where: Base-Base interactions energy: -413.330 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.425 local terms energy: -141.698755 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -510.297325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.297325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.087904 (E_RNA) where: Base-Base interactions energy: -382.708 where: short stacking energy: -139.899 Base-Backbone interact. energy: -1.087 local terms energy: -133.292261 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -38.619 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: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -496.013899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.013899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.899339 (E_RNA) where: Base-Base interactions energy: -365.006 where: short stacking energy: -132.575 Base-Backbone interact. energy: 1.784 local terms energy: -133.677342 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -419.083876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.083876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.728665 (E_RNA) where: Base-Base interactions energy: -317.954 where: short stacking energy: -120.025 Base-Backbone interact. energy: 2.861 local terms energy: -109.635566 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -382.286111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.286111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.668377 (E_RNA) where: Base-Base interactions energy: -277.198 where: short stacking energy: -101.753 Base-Backbone interact. energy: -0.749 local terms energy: -115.721629 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 11.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -613.095826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.095826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.181829 (E_RNA) where: Base-Base interactions energy: -445.632 where: short stacking energy: -172.998 Base-Backbone interact. energy: -0.001 local terms energy: -168.081337 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -606.730501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.730501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.930305 (E_RNA) where: Base-Base interactions energy: -449.463 where: short stacking energy: -171.914 Base-Backbone interact. energy: -0.004 local terms energy: -157.464092 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -596.187372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.187372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.231542 (E_RNA) where: Base-Base interactions energy: -439.090 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.001 local terms energy: -157.140557 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -589.670497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.670497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.955223 (E_RNA) where: Base-Base interactions energy: -433.884 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.005 local terms energy: -156.065931 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.293 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: 48 Temperature: 1.100000 Total energy: -557.820800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.820800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.460191 (E_RNA) where: Base-Base interactions energy: -405.290 where: short stacking energy: -147.250 Base-Backbone interact. energy: -0.383 local terms energy: -153.051755 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -510.796153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.796153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.343613 (E_RNA) where: Base-Base interactions energy: -378.392 where: short stacking energy: -139.925 Base-Backbone interact. energy: 0.940 local terms energy: -133.891781 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -517.215768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.215768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.481970 (E_RNA) where: Base-Base interactions energy: -389.665 where: short stacking energy: -139.585 Base-Backbone interact. energy: 2.022 local terms energy: -130.101690 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -503.998962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.998962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.641117 (E_RNA) where: Base-Base interactions energy: -385.047 where: short stacking energy: -144.825 Base-Backbone interact. energy: 0.733 local terms energy: -122.326513 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -385.294091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.294091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.096927 (E_RNA) where: Base-Base interactions energy: -291.010 where: short stacking energy: -105.448 Base-Backbone interact. energy: 0.233 local terms energy: -105.320001 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 10.803 (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: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -413.185336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.185336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.732891 (E_RNA) where: Base-Base interactions energy: -297.238 where: short stacking energy: -109.394 Base-Backbone interact. energy: 4.050 local terms energy: -125.544690 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -611.978865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.978865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.146251 (E_RNA) where: Base-Base interactions energy: -450.014 where: short stacking energy: -172.463 Base-Backbone interact. energy: -0.000 local terms energy: -164.262682 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -599.436690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.436690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.740100 (E_RNA) where: Base-Base interactions energy: -440.089 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.001 local terms energy: -159.890620 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -604.988831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.988831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.221114 (E_RNA) where: Base-Base interactions energy: -437.634 where: short stacking energy: -169.756 Base-Backbone interact. energy: 0.613 local terms energy: -168.199765 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -588.964668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.964668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.374499 (E_RNA) where: Base-Base interactions energy: -430.245 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.004 local terms energy: -159.125442 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -558.660110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.660110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.660919 (E_RNA) where: Base-Base interactions energy: -413.400 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.189 local terms energy: -147.233960 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -530.773196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.773196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.433837 (E_RNA) where: Base-Base interactions energy: -392.462 where: short stacking energy: -143.547 Base-Backbone interact. energy: -0.416 local terms energy: -138.556186 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -38.469 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: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -505.187808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.187808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.009790 (E_RNA) where: Base-Base interactions energy: -383.021 where: short stacking energy: -146.429 Base-Backbone interact. energy: -0.292 local terms energy: -122.697113 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -510.322207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.322207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.892759 (E_RNA) where: Base-Base interactions energy: -388.942 where: short stacking energy: -146.168 Base-Backbone interact. energy: 4.803 local terms energy: -127.754198 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -372.708189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.708189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.046082 (E_RNA) where: Base-Base interactions energy: -273.119 where: short stacking energy: -105.696 Base-Backbone interact. energy: -0.340 local terms energy: -117.586822 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 18.338 (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: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -379.208558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.208558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.921033 (E_RNA) where: Base-Base interactions energy: -262.535 where: short stacking energy: -95.883 Base-Backbone interact. energy: -0.343 local terms energy: -125.043018 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 8.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -607.233313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.233313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.321061 (E_RNA) where: Base-Base interactions energy: -438.637 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.001 local terms energy: -170.327833 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -598.270306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.270306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.610929 (E_RNA) where: Base-Base interactions energy: -438.358 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.003 local terms energy: -160.249747 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -600.527274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.527274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.761113 (E_RNA) where: Base-Base interactions energy: -442.905 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.001 local terms energy: -157.855585 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -50.995 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: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -593.259320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.259320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.489067 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.049 local terms energy: -162.972915 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -551.556443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.556443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.323468 (E_RNA) where: Base-Base interactions energy: -412.883 where: short stacking energy: -157.058 Base-Backbone interact. energy: 0.267 local terms energy: -139.707475 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -41.546 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: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -526.563419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.563419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.971260 (E_RNA) where: Base-Base interactions energy: -398.027 where: short stacking energy: -146.566 Base-Backbone interact. energy: 0.350 local terms energy: -129.294899 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -521.567201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.567201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.074311 (E_RNA) where: Base-Base interactions energy: -395.479 where: short stacking energy: -148.005 Base-Backbone interact. energy: -0.689 local terms energy: -125.906852 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -494.039500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.039500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.381240 (E_RNA) where: Base-Base interactions energy: -366.847 where: short stacking energy: -130.120 Base-Backbone interact. energy: 0.327 local terms energy: -127.860630 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -451.125450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.125450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.009132 (E_RNA) where: Base-Base interactions energy: -345.827 where: short stacking energy: -134.140 Base-Backbone interact. energy: 5.100 local terms energy: -112.281922 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -364.135020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.135020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.109038 (E_RNA) where: Base-Base interactions energy: -260.027 where: short stacking energy: -94.668 Base-Backbone interact. energy: -0.749 local terms energy: -119.332695 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 15.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -614.537794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.537794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.819104 (E_RNA) where: Base-Base interactions energy: -448.013 where: short stacking energy: -172.102 Base-Backbone interact. energy: -0.000 local terms energy: -167.629311 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -602.880439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.880439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.082274 (E_RNA) where: Base-Base interactions energy: -443.218 where: short stacking energy: -172.600 Base-Backbone interact. energy: -0.043 local terms energy: -159.821010 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -597.096878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.096878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.225967 (E_RNA) where: Base-Base interactions energy: -443.300 where: short stacking energy: -170.020 Base-Backbone interact. energy: -0.021 local terms energy: -153.905055 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -585.107112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.107112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.256030 (E_RNA) where: Base-Base interactions energy: -431.711 where: short stacking energy: -161.449 Base-Backbone interact. energy: 0.957 local terms energy: -154.501976 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -50.510 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: 51 Temperature: 1.100000 Total energy: -544.282762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.282762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.605390 (E_RNA) where: Base-Base interactions energy: -409.127 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.417 local terms energy: -138.061388 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -539.765201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.765201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.395662 (E_RNA) where: Base-Base interactions energy: -394.419 where: short stacking energy: -148.049 Base-Backbone interact. energy: -0.640 local terms energy: -145.337226 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -513.319772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.319772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.762198 (E_RNA) where: Base-Base interactions energy: -384.352 where: short stacking energy: -143.225 Base-Backbone interact. energy: -1.855 local terms energy: -129.555053 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -511.029256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.029256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.398591 (E_RNA) where: Base-Base interactions energy: -395.804 where: short stacking energy: -148.134 Base-Backbone interact. energy: 2.001 local terms energy: -118.595769 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -40.105 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: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -501.481400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.481400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.824990 (E_RNA) where: Base-Base interactions energy: -372.748 where: short stacking energy: -137.033 Base-Backbone interact. energy: 0.323 local terms energy: -130.400065 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -370.760994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.760994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.336675 (E_RNA) where: Base-Base interactions energy: -263.739 where: short stacking energy: -104.356 Base-Backbone interact. energy: -1.116 local terms energy: -116.480931 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 10.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -608.095799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.095799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.271213 (E_RNA) where: Base-Base interactions energy: -446.310 where: short stacking energy: -171.094 Base-Backbone interact. energy: -0.000 local terms energy: -162.582188 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -598.399914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.399914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.567668 (E_RNA) where: Base-Base interactions energy: -439.909 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.588 local terms energy: -158.071144 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -49.148 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: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -586.810839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.810839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.987975 (E_RNA) where: Base-Base interactions energy: -425.683 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.003 local terms energy: -161.301210 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -51.717 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: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -592.274015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.274015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.368897 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.001 local terms energy: -160.754095 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -548.971035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.971035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.044257 (E_RNA) where: Base-Base interactions energy: -405.757 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.631 local terms energy: -145.655456 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -559.564664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.564664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.853859 (E_RNA) where: Base-Base interactions energy: -417.792 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.205 local terms energy: -141.855950 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -45.033 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: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -533.515101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.515101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.845955 (E_RNA) where: Base-Base interactions energy: -402.770 where: short stacking energy: -150.000 Base-Backbone interact. energy: 1.025 local terms energy: -132.100602 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -41.336 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: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -499.426889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.426889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.295855 (E_RNA) where: Base-Base interactions energy: -375.506 where: short stacking energy: -137.422 Base-Backbone interact. energy: 1.515 local terms energy: -126.304545 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -515.211061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.211061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.480188 (E_RNA) where: Base-Base interactions energy: -382.552 where: short stacking energy: -140.868 Base-Backbone interact. energy: -0.248 local terms energy: -133.680062 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -367.992317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.992317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.149273 (E_RNA) where: Base-Base interactions energy: -266.335 where: short stacking energy: -94.695 Base-Backbone interact. energy: -0.914 local terms energy: -108.900852 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 8.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -614.080752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.080752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.129060 (E_RNA) where: Base-Base interactions energy: -440.533 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.006 local terms energy: -173.590009 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -600.006979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.006979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.132133 (E_RNA) where: Base-Base interactions energy: -441.740 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.001 local terms energy: -158.391338 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -47.262 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: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -598.841117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.841117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.248419 (E_RNA) where: Base-Base interactions energy: -439.852 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.003 local terms energy: -159.393750 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -596.201015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.201015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.305913 (E_RNA) where: Base-Base interactions energy: -428.316 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.002 local terms energy: -167.987609 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -53.837 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: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -543.043878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.043878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.491141 (E_RNA) where: Base-Base interactions energy: -404.299 where: short stacking energy: -148.664 Base-Backbone interact. energy: -0.359 local terms energy: -141.832670 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 3.447 (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: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -552.293287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.293287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.893359 (E_RNA) where: Base-Base interactions energy: -410.220 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.459 local terms energy: -142.214938 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -42.979 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: 53 Temperature: 1.200000 Total energy: -516.008744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.008744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.549137 (E_RNA) where: Base-Base interactions energy: -375.273 where: short stacking energy: -135.123 Base-Backbone interact. energy: 0.651 local terms energy: -145.927801 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -496.113011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.113011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.945150 (E_RNA) where: Base-Base interactions energy: -375.140 where: short stacking energy: -138.853 Base-Backbone interact. energy: -0.866 local terms energy: -122.938648 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -489.596420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.596420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.205223 (E_RNA) where: Base-Base interactions energy: -361.681 where: short stacking energy: -129.220 Base-Backbone interact. energy: 2.282 local terms energy: -130.806430 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -39.854 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: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -331.003658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.003658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.403487 (E_RNA) where: Base-Base interactions energy: -248.200 where: short stacking energy: -88.610 Base-Backbone interact. energy: 0.633 local terms energy: -96.836822 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: 13.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -603.525032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.525032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.651671 (E_RNA) where: Base-Base interactions energy: -436.868 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.041 local terms energy: -166.741783 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -602.979251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.979251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.177553 (E_RNA) where: Base-Base interactions energy: -438.758 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.001 local terms energy: -164.418028 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -49.400 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: 54 Temperature: 1.000000 Total energy: -611.227975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.227975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.572130 (E_RNA) where: Base-Base interactions energy: -443.866 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.001 local terms energy: -167.705144 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.495 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: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -594.187822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.187822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.409049 (E_RNA) where: Base-Base interactions energy: -434.421 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.002 local terms energy: -159.986178 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -48.945 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: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -560.329151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.329151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.977085 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.308 local terms energy: -144.035129 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -48.354 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: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -540.562104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.562104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.294580 (E_RNA) where: Base-Base interactions energy: -405.304 where: short stacking energy: -152.789 Base-Backbone interact. energy: -0.393 local terms energy: -138.597925 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -503.539567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.539567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.852878 (E_RNA) where: Base-Base interactions energy: -372.244 where: short stacking energy: -129.136 Base-Backbone interact. energy: -0.403 local terms energy: -131.204931 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -525.609263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.609263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.154768 (E_RNA) where: Base-Base interactions energy: -391.195 where: short stacking energy: -144.491 Base-Backbone interact. energy: 1.662 local terms energy: -137.621939 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -490.721541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.721541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.212884 (E_RNA) where: Base-Base interactions energy: -371.340 where: short stacking energy: -131.026 Base-Backbone interact. energy: -1.312 local terms energy: -118.560777 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -350.221461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.221461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.086413 (E_RNA) where: Base-Base interactions energy: -264.077 where: short stacking energy: -90.150 Base-Backbone interact. energy: 1.205 local terms energy: -93.214151 where: bonds (distance) C4'-P energy: -10.736 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -608.384030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.384030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.621505 (E_RNA) where: Base-Base interactions energy: -439.614 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.001 local terms energy: -169.005859 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -612.035686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.035686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.234328 (E_RNA) where: Base-Base interactions energy: -443.571 where: short stacking energy: -171.803 Base-Backbone interact. energy: -0.280 local terms energy: -168.382919 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -588.813154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.813154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.981666 (E_RNA) where: Base-Base interactions energy: -434.585 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.001 local terms energy: -154.395801 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -582.114327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.114327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.384357 (E_RNA) where: Base-Base interactions energy: -425.983 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.001 local terms energy: -156.400481 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -554.380863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.380863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.647755 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.403 local terms energy: -133.917603 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -536.944817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.944817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.013475 (E_RNA) where: Base-Base interactions energy: -398.713 where: short stacking energy: -150.431 Base-Backbone interact. energy: 0.318 local terms energy: -139.618258 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -536.433571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.433571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.736315 (E_RNA) where: Base-Base interactions energy: -403.190 where: short stacking energy: -152.806 Base-Backbone interact. energy: -0.607 local terms energy: -135.938499 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -515.017756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.017756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.292177 (E_RNA) where: Base-Base interactions energy: -388.438 where: short stacking energy: -142.351 Base-Backbone interact. energy: 2.123 local terms energy: -131.976473 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -505.782075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.782075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.069330 (E_RNA) where: Base-Base interactions energy: -390.330 where: short stacking energy: -140.897 Base-Backbone interact. energy: 1.154 local terms energy: -116.893442 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -8.496 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -36.808 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: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -323.277963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.277963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.760801 (E_RNA) where: Base-Base interactions energy: -236.066 where: short stacking energy: -90.296 Base-Backbone interact. energy: -0.019 local terms energy: -106.971409 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -24.354 Dist. restrs. and SS energy: 18.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -610.494867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.494867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.720226 (E_RNA) where: Base-Base interactions energy: -448.976 where: short stacking energy: -177.687 Base-Backbone interact. energy: -0.002 local terms energy: -163.111410 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -595.526043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.526043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.535451 (E_RNA) where: Base-Base interactions energy: -440.750 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.002 local terms energy: -154.783882 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -592.630231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.630231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.749357 (E_RNA) where: Base-Base interactions energy: -434.120 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.002 local terms energy: -158.627109 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.400 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: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -588.999688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.999688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.196428 (E_RNA) where: Base-Base interactions energy: -439.977 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.002 local terms energy: -149.217743 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -577.652658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.652658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.039847 (E_RNA) where: Base-Base interactions energy: -420.013 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.115 local terms energy: -157.911484 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -48.671 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: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -533.666268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.666268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.093964 (E_RNA) where: Base-Base interactions energy: -404.918 where: short stacking energy: -144.962 Base-Backbone interact. energy: 4.613 local terms energy: -133.788816 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -519.313490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.313490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.059443 (E_RNA) where: Base-Base interactions energy: -381.008 where: short stacking energy: -147.847 Base-Backbone interact. energy: 0.009 local terms energy: -140.060622 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -522.736122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.736122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.267986 (E_RNA) where: Base-Base interactions energy: -390.670 where: short stacking energy: -155.856 Base-Backbone interact. energy: -0.299 local terms energy: -136.299236 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -513.762045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.762045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.089813 (E_RNA) where: Base-Base interactions energy: -383.052 where: short stacking energy: -139.659 Base-Backbone interact. energy: -1.065 local terms energy: -129.972915 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -36.463 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: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -307.478386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.478386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.797888 (E_RNA) where: Base-Base interactions energy: -228.168 where: short stacking energy: -81.396 Base-Backbone interact. energy: -0.617 local terms energy: -94.706918 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 15.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -611.202013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.202013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.388489 (E_RNA) where: Base-Base interactions energy: -446.620 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.281 local terms energy: -164.487564 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -50.339 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: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -594.408256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.408256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.613583 (E_RNA) where: Base-Base interactions energy: -433.294 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.002 local terms energy: -161.317036 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -50.043 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: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -592.405039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.405039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.480103 (E_RNA) where: Base-Base interactions energy: -442.448 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.001 local terms energy: -150.031343 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -587.997548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.997548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.369663 (E_RNA) where: Base-Base interactions energy: -437.239 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.037 local terms energy: -151.093340 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -578.182080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.182080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.324905 (E_RNA) where: Base-Base interactions energy: -427.233 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.001 local terms energy: -151.090272 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -47.414 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: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -529.717190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.717190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.407225 (E_RNA) where: Base-Base interactions energy: -399.385 where: short stacking energy: -152.357 Base-Backbone interact. energy: 0.027 local terms energy: -131.049400 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -523.886064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.886064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.741139 (E_RNA) where: Base-Base interactions energy: -385.021 where: short stacking energy: -146.417 Base-Backbone interact. energy: 0.571 local terms energy: -140.291093 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -40.775 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: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -505.317138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.317138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.537812 (E_RNA) where: Base-Base interactions energy: -384.092 where: short stacking energy: -142.499 Base-Backbone interact. energy: 0.211 local terms energy: -124.657149 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -41.000 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: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -526.820989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.820989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.716948 (E_RNA) where: Base-Base interactions energy: -396.071 where: short stacking energy: -148.233 Base-Backbone interact. energy: -0.543 local terms energy: -134.103760 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -347.569104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.569104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.508649 (E_RNA) where: Base-Base interactions energy: -248.599 where: short stacking energy: -91.245 Base-Backbone interact. energy: -0.725 local terms energy: -112.184892 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -23.332 Dist. restrs. and SS energy: 13.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -609.789883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.789883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.948631 (E_RNA) where: Base-Base interactions energy: -448.951 where: short stacking energy: -173.582 Base-Backbone interact. energy: -0.001 local terms energy: -160.996886 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -50.880 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: 58 Temperature: 0.950000 Total energy: -600.690182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.690182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.734632 (E_RNA) where: Base-Base interactions energy: -439.065 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.001 local terms energy: -161.668613 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -594.821774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.821774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.033546 (E_RNA) where: Base-Base interactions energy: -434.428 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.043 local terms energy: -160.562909 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -50.096 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: 58 Temperature: 1.050000 Total energy: -581.590397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.590397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.896212 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.001 local terms energy: -155.911048 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -50.672 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: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -529.872926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.872926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.713300 (E_RNA) where: Base-Base interactions energy: -400.666 where: short stacking energy: -143.216 Base-Backbone interact. energy: -0.589 local terms energy: -129.458384 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -577.388467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.388467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.507540 (E_RNA) where: Base-Base interactions energy: -422.088 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.001 local terms energy: -155.418647 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -49.862 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: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -518.906741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.906741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.325186 (E_RNA) where: Base-Base interactions energy: -388.321 where: short stacking energy: -148.896 Base-Backbone interact. energy: 0.258 local terms energy: -131.261398 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -38.898 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: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -511.718904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.718904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.877709 (E_RNA) where: Base-Base interactions energy: -379.126 where: short stacking energy: -145.900 Base-Backbone interact. energy: 2.515 local terms energy: -138.266008 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -540.923482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.923482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.046258 (E_RNA) where: Base-Base interactions energy: -402.913 where: short stacking energy: -149.076 Base-Backbone interact. energy: -0.423 local terms energy: -137.710996 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -44.532 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: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -406.434886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.434886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.861875 (E_RNA) where: Base-Base interactions energy: -294.679 where: short stacking energy: -110.946 Base-Backbone interact. energy: 0.838 local terms energy: -120.020985 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -613.581633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.581633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.059938 (E_RNA) where: Base-Base interactions energy: -444.850 where: short stacking energy: -172.133 Base-Backbone interact. energy: -0.001 local terms energy: -169.208555 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -598.772310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.772310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.864756 (E_RNA) where: Base-Base interactions energy: -447.843 where: short stacking energy: -175.445 Base-Backbone interact. energy: -0.002 local terms energy: -151.020160 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -598.321628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.321628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.728337 (E_RNA) where: Base-Base interactions energy: -438.185 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.001 local terms energy: -160.542234 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -593.366700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.366700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.918501 (E_RNA) where: Base-Base interactions energy: -433.431 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.001 local terms energy: -160.486964 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -48.721 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: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -540.621312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.621312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.125744 (E_RNA) where: Base-Base interactions energy: -394.313 where: short stacking energy: -148.091 Base-Backbone interact. energy: -0.967 local terms energy: -145.846127 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -575.465942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.465942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.700499 (E_RNA) where: Base-Base interactions energy: -419.403 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.056 local terms energy: -156.241426 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -48.057 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: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -509.900361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.900361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.470876 (E_RNA) where: Base-Base interactions energy: -379.391 where: short stacking energy: -139.819 Base-Backbone interact. energy: 0.073 local terms energy: -131.152990 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -524.055542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.055542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.315643 (E_RNA) where: Base-Base interactions energy: -394.942 where: short stacking energy: -143.574 Base-Backbone interact. energy: -0.673 local terms energy: -128.701337 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -521.517327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.517327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.780927 (E_RNA) where: Base-Base interactions energy: -384.874 where: short stacking energy: -140.443 Base-Backbone interact. energy: 1.127 local terms energy: -138.034387 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -403.543836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.543836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.347852 (E_RNA) where: Base-Base interactions energy: -288.624 where: short stacking energy: -109.973 Base-Backbone interact. energy: 0.816 local terms energy: -122.671033 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -610.848313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.848313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.009276 (E_RNA) where: Base-Base interactions energy: -440.185 where: short stacking energy: -169.454 Base-Backbone interact. energy: -0.001 local terms energy: -170.823701 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -52.512 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -607.205530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.205530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.594112 (E_RNA) where: Base-Base interactions energy: -439.793 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.445 local terms energy: -167.356295 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -596.051023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.051023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.265494 (E_RNA) where: Base-Base interactions energy: -434.704 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.041 local terms energy: -161.520168 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -51.350 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -602.184930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.184930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.289760 (E_RNA) where: Base-Base interactions energy: -437.842 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.002 local terms energy: -164.446182 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -49.928 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: 60 Temperature: 1.100000 Total energy: -587.187903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.187903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.707781 (E_RNA) where: Base-Base interactions energy: -429.764 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.003 local terms energy: -159.279040 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -534.482566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.482566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.796065 (E_RNA) where: Base-Base interactions energy: -401.786 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.269 local terms energy: -132.740164 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -39.401 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: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -528.401276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.401276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.214170 (E_RNA) where: Base-Base interactions energy: -388.615 where: short stacking energy: -140.367 Base-Backbone interact. energy: 0.297 local terms energy: -140.896752 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -42.043 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: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -513.521919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.521919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.646820 (E_RNA) where: Base-Base interactions energy: -376.919 where: short stacking energy: -141.681 Base-Backbone interact. energy: -0.172 local terms energy: -137.556677 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -509.879201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.879201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.716552 (E_RNA) where: Base-Base interactions energy: -381.090 where: short stacking energy: -138.357 Base-Backbone interact. energy: 1.413 local terms energy: -131.039736 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -407.588385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.588385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.570347 (E_RNA) where: Base-Base interactions energy: -300.290 where: short stacking energy: -108.329 Base-Backbone interact. energy: -0.294 local terms energy: -111.986250 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -610.206201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.206201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.479684 (E_RNA) where: Base-Base interactions energy: -441.286 where: short stacking energy: -172.214 Base-Backbone interact. energy: -0.001 local terms energy: -169.192363 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -48.780 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: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -604.331387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.331387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.430317 (E_RNA) where: Base-Base interactions energy: -446.511 where: short stacking energy: -171.558 Base-Backbone interact. energy: -0.001 local terms energy: -157.918296 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -49.393 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: 61 Temperature: 1.000000 Total energy: -597.249974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.249974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.662968 (E_RNA) where: Base-Base interactions energy: -437.943 where: short stacking energy: -172.370 Base-Backbone interact. energy: -0.123 local terms energy: -159.596427 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -589.940997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.940997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.143426 (E_RNA) where: Base-Base interactions energy: -427.109 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.004 local terms energy: -163.029994 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -51.139 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: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -588.410913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.410913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.747085 (E_RNA) where: Base-Base interactions energy: -433.785 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.027 local terms energy: -155.089336 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -534.412170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.412170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.796805 (E_RNA) where: Base-Base interactions energy: -399.153 where: short stacking energy: -146.387 Base-Backbone interact. energy: 0.255 local terms energy: -135.898895 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -42.930 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: 61 Temperature: 1.200000 Total energy: -505.892123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.892123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.160535 (E_RNA) where: Base-Base interactions energy: -374.546 where: short stacking energy: -138.731 Base-Backbone interact. energy: -1.203 local terms energy: -131.411781 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -478.092217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.092217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.386555 (E_RNA) where: Base-Base interactions energy: -356.883 where: short stacking energy: -128.996 Base-Backbone interact. energy: -0.293 local terms energy: -121.211112 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -513.207640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.207640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.661100 (E_RNA) where: Base-Base interactions energy: -379.221 where: short stacking energy: -142.605 Base-Backbone interact. energy: 0.478 local terms energy: -137.918982 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -385.867863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.867863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.346451 (E_RNA) where: Base-Base interactions energy: -278.850 where: short stacking energy: -112.197 Base-Backbone interact. energy: -1.427 local terms energy: -113.068869 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 7.479 (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: 62 Temperature: 0.900000 Total energy: -606.179748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.179748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.428708 (E_RNA) where: Base-Base interactions energy: -439.247 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.000 local terms energy: -167.181538 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -609.037141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.037141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.373553 (E_RNA) where: Base-Base interactions energy: -446.331 where: short stacking energy: -174.397 Base-Backbone interact. energy: -0.002 local terms energy: -163.041277 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -593.214015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.214015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.898878 (E_RNA) where: Base-Base interactions energy: -441.311 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.244 local terms energy: -152.343919 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -591.984165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.984165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.208444 (E_RNA) where: Base-Base interactions energy: -434.859 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.004 local terms energy: -157.345727 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -50.934 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: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -538.463069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.463069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.450955 (E_RNA) where: Base-Base interactions energy: -396.969 where: short stacking energy: -149.283 Base-Backbone interact. energy: 0.183 local terms energy: -143.664840 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -594.130647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.130647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.343451 (E_RNA) where: Base-Base interactions energy: -433.746 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.000 local terms energy: -160.597647 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -47.596 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: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -526.460022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.460022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.110434 (E_RNA) where: Base-Base interactions energy: -390.386 where: short stacking energy: -146.603 Base-Backbone interact. energy: -1.577 local terms energy: -135.147705 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -40.514 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: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -514.242997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.242997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.459249 (E_RNA) where: Base-Base interactions energy: -384.365 where: short stacking energy: -137.240 Base-Backbone interact. energy: 0.920 local terms energy: -131.013814 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -497.637005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.637005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.194731 (E_RNA) where: Base-Base interactions energy: -358.596 where: short stacking energy: -136.652 Base-Backbone interact. energy: 0.123 local terms energy: -141.722422 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -414.452854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.452854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.733301 (E_RNA) where: Base-Base interactions energy: -310.257 where: short stacking energy: -119.082 Base-Backbone interact. energy: -1.678 local terms energy: -108.797846 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -603.020724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.020724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.376464 (E_RNA) where: Base-Base interactions energy: -441.546 where: short stacking energy: -174.302 Base-Backbone interact. energy: -0.003 local terms energy: -161.827207 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -49.632 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: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -604.492852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.492852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.618921 (E_RNA) where: Base-Base interactions energy: -447.262 where: short stacking energy: -175.653 Base-Backbone interact. energy: -0.007 local terms energy: -157.349509 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -602.798508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.798508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.124149 (E_RNA) where: Base-Base interactions energy: -440.888 where: short stacking energy: -174.744 Base-Backbone interact. energy: -0.003 local terms energy: -162.232644 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -53.000 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: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -594.090368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.090368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.255535 (E_RNA) where: Base-Base interactions energy: -439.146 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.001 local terms energy: -155.108765 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -528.111039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.111039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.533634 (E_RNA) where: Base-Base interactions energy: -390.936 where: short stacking energy: -141.117 Base-Backbone interact. energy: -0.331 local terms energy: -137.266040 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -44.780 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: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -573.212745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.212745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.581391 (E_RNA) where: Base-Base interactions energy: -428.620 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.003 local terms energy: -145.722086 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -513.451215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.451215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.999988 (E_RNA) where: Base-Base interactions energy: -377.892 where: short stacking energy: -140.335 Base-Backbone interact. energy: -0.346 local terms energy: -135.762090 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -515.211191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.211191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.361494 (E_RNA) where: Base-Base interactions energy: -382.036 where: short stacking energy: -143.585 Base-Backbone interact. energy: -0.577 local terms energy: -133.748394 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -490.513262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.513262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.310486 (E_RNA) where: Base-Base interactions energy: -366.410 where: short stacking energy: -135.089 Base-Backbone interact. energy: 0.249 local terms energy: -129.295589 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -398.685304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.685304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.961006 (E_RNA) where: Base-Base interactions energy: -295.514 where: short stacking energy: -105.617 Base-Backbone interact. energy: 5.780 local terms energy: -112.226726 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -607.459445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.459445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.636658 (E_RNA) where: Base-Base interactions energy: -443.508 where: short stacking energy: -170.379 Base-Backbone interact. energy: -0.004 local terms energy: -164.125019 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.061 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: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -596.330629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.330629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.666535 (E_RNA) where: Base-Base interactions energy: -435.698 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.280 local terms energy: -160.688751 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -52.780 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -598.473971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.473971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.572557 (E_RNA) where: Base-Base interactions energy: -441.696 where: short stacking energy: -170.613 Base-Backbone interact. energy: -0.001 local terms energy: -156.875230 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -49.336 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: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -594.365501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.365501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.407556 (E_RNA) where: Base-Base interactions energy: -434.529 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.001 local terms energy: -159.877123 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -598.359691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.359691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.408216 (E_RNA) where: Base-Base interactions energy: -438.809 where: short stacking energy: -172.863 Base-Backbone interact. energy: -0.000 local terms energy: -161.161949 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -526.754608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.754608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.756761 (E_RNA) where: Base-Base interactions energy: -393.689 where: short stacking energy: -149.663 Base-Backbone interact. energy: -0.515 local terms energy: -133.553212 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -526.609007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.609007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.520470 (E_RNA) where: Base-Base interactions energy: -385.030 where: short stacking energy: -147.574 Base-Backbone interact. energy: 3.046 local terms energy: -145.536471 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -518.000681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.000681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.154001 (E_RNA) where: Base-Base interactions energy: -388.141 where: short stacking energy: -145.296 Base-Backbone interact. energy: 0.603 local terms energy: -131.616429 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -497.673091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.673091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.020343 (E_RNA) where: Base-Base interactions energy: -367.168 where: short stacking energy: -139.391 Base-Backbone interact. energy: 0.003 local terms energy: -131.855351 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -412.919841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.919841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.807345 (E_RNA) where: Base-Base interactions energy: -302.077 where: short stacking energy: -118.410 Base-Backbone interact. energy: 2.441 local terms energy: -118.171311 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -613.309553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.309553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.380489 (E_RNA) where: Base-Base interactions energy: -442.202 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.002 local terms energy: -171.176548 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -51.098 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: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -608.271794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.271794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.471460 (E_RNA) where: Base-Base interactions energy: -443.047 where: short stacking energy: -170.595 Base-Backbone interact. energy: -0.000 local terms energy: -165.424011 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -605.052395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.052395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.342600 (E_RNA) where: Base-Base interactions energy: -447.705 where: short stacking energy: -174.468 Base-Backbone interact. energy: -0.002 local terms energy: -157.635682 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -49.420 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: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -587.295290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.295290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.478830 (E_RNA) where: Base-Base interactions energy: -427.886 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.125 local terms energy: -159.468075 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -51.429 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: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -583.057024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.057024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.318627 (E_RNA) where: Base-Base interactions energy: -430.552 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.002 local terms energy: -152.764856 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -536.465873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.465873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.185234 (E_RNA) where: Base-Base interactions energy: -406.872 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.460 local terms energy: -133.853251 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -522.334423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.334423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.772770 (E_RNA) where: Base-Base interactions energy: -387.802 where: short stacking energy: -139.528 Base-Backbone interact. energy: -0.801 local terms energy: -134.169242 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -35.522 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: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -523.663753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.663753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.002626 (E_RNA) where: Base-Base interactions energy: -395.541 where: short stacking energy: -142.351 Base-Backbone interact. energy: -0.851 local terms energy: -127.610712 where: bonds (distance) C4'-P energy: -9.370 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -498.563222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.563222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.533933 (E_RNA) where: Base-Base interactions energy: -368.018 where: short stacking energy: -135.171 Base-Backbone interact. energy: 2.258 local terms energy: -133.773660 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -387.054425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.054425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.108030 (E_RNA) where: Base-Base interactions energy: -296.866 where: short stacking energy: -102.126 Base-Backbone interact. energy: 0.001 local terms energy: -96.242088 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -23.598 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: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -602.740920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.740920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.842020 (E_RNA) where: Base-Base interactions energy: -439.226 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.002 local terms energy: -163.614092 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -604.337546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.337546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.845102 (E_RNA) where: Base-Base interactions energy: -434.792 where: short stacking energy: -173.851 Base-Backbone interact. energy: -0.001 local terms energy: -170.051839 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -597.125993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.125993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.336731 (E_RNA) where: Base-Base interactions energy: -434.586 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.001 local terms energy: -162.750210 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -49.697 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: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -590.083259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.083259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.184014 (E_RNA) where: Base-Base interactions energy: -440.229 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.001 local terms energy: -149.953990 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -48.262 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: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -582.227128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.227128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.380817 (E_RNA) where: Base-Base interactions energy: -424.382 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.000 local terms energy: -157.997947 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.071 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: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -545.769373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.769373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.996956 (E_RNA) where: Base-Base interactions energy: -403.524 where: short stacking energy: -149.431 Base-Backbone interact. energy: -0.370 local terms energy: -148.102614 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -529.152360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.152360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.568019 (E_RNA) where: Base-Base interactions energy: -393.526 where: short stacking energy: -153.060 Base-Backbone interact. energy: 0.699 local terms energy: -137.741674 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 1.416 (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: 66 Temperature: 1.250000 Total energy: -513.288682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.288682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.094251 (E_RNA) where: Base-Base interactions energy: -397.776 where: short stacking energy: -139.888 Base-Backbone interact. energy: 1.827 local terms energy: -118.144898 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -11.237 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -370.694360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.694360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.796461 (E_RNA) where: Base-Base interactions energy: -266.585 where: short stacking energy: -100.448 Base-Backbone interact. energy: -0.440 local terms energy: -112.773540 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 9.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -477.570101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.570101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.751735 (E_RNA) where: Base-Base interactions energy: -362.177 where: short stacking energy: -136.950 Base-Backbone interact. energy: -0.100 local terms energy: -118.474677 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -604.634504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.634504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.904439 (E_RNA) where: Base-Base interactions energy: -435.391 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.125 local terms energy: -169.388917 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -601.280879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.280879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.515014 (E_RNA) where: Base-Base interactions energy: -444.110 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.008 local terms energy: -157.397017 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -595.573999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.573999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.085668 (E_RNA) where: Base-Base interactions energy: -436.599 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.003 local terms energy: -159.483353 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -49.170 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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -591.839385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.839385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.118526 (E_RNA) where: Base-Base interactions energy: -432.080 where: short stacking energy: -169.136 Base-Backbone interact. energy: -0.003 local terms energy: -160.035201 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -49.297 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: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -578.202232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.202232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.374723 (E_RNA) where: Base-Base interactions energy: -426.177 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.002 local terms energy: -152.195866 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -50.299 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: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -524.744184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.744184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.322432 (E_RNA) where: Base-Base interactions energy: -390.579 where: short stacking energy: -149.171 Base-Backbone interact. energy: -0.826 local terms energy: -133.917300 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -542.609794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.609794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.962599 (E_RNA) where: Base-Base interactions energy: -409.669 where: short stacking energy: -153.869 Base-Backbone interact. energy: -0.335 local terms energy: -135.959107 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 3.353 (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: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -507.505211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.505211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.769826 (E_RNA) where: Base-Base interactions energy: -383.532 where: short stacking energy: -142.027 Base-Backbone interact. energy: -0.057 local terms energy: -125.180861 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -372.834204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.834204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.110616 (E_RNA) where: Base-Base interactions energy: -272.259 where: short stacking energy: -109.159 Base-Backbone interact. energy: 1.431 local terms energy: -110.282855 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 8.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -441.016157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.016157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.168875 (E_RNA) where: Base-Base interactions energy: -322.834 where: short stacking energy: -118.051 Base-Backbone interact. energy: 1.579 local terms energy: -122.913908 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -610.838266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.838266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.104292 (E_RNA) where: Base-Base interactions energy: -444.234 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.001 local terms energy: -166.869681 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -602.480558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.480558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.748717 (E_RNA) where: Base-Base interactions energy: -441.751 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.002 local terms energy: -160.995423 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -601.010136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.010136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.480268 (E_RNA) where: Base-Base interactions energy: -439.775 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.003 local terms energy: -161.703218 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -590.016817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.016817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.410986 (E_RNA) where: Base-Base interactions energy: -435.370 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.156 local terms energy: -154.884772 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -540.527819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.527819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.376180 (E_RNA) where: Base-Base interactions energy: -391.892 where: short stacking energy: -147.307 Base-Backbone interact. energy: 1.663 local terms energy: -151.147518 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -566.257169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.257169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.673675 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.174 local terms energy: -147.290341 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -544.444593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.444593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.209014 (E_RNA) where: Base-Base interactions energy: -408.559 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.487 local terms energy: -138.163140 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -502.817932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.817932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.614910 (E_RNA) where: Base-Base interactions energy: -378.846 where: short stacking energy: -134.674 Base-Backbone interact. energy: 3.361 local terms energy: -129.130475 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -446.324498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.324498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.056988 (E_RNA) where: Base-Base interactions energy: -323.590 where: short stacking energy: -122.255 Base-Backbone interact. energy: 1.840 local terms energy: -129.306919 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 4.732 (S_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: 68 Temperature: 1.350000 Total energy: -355.528649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.528649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.955447 (E_RNA) where: Base-Base interactions energy: -257.137 where: short stacking energy: -88.673 Base-Backbone interact. energy: 3.980 local terms energy: -111.798440 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -23.828 Dist. restrs. and SS energy: 9.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -611.136344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.136344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.400850 (E_RNA) where: Base-Base interactions energy: -434.742 where: short stacking energy: -173.085 Base-Backbone interact. energy: -0.003 local terms energy: -176.655320 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -52.521 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: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -605.778182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.778182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.075451 (E_RNA) where: Base-Base interactions energy: -436.217 where: short stacking energy: -169.507 Base-Backbone interact. energy: -0.211 local terms energy: -169.692289 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -604.123488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.123488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.248228 (E_RNA) where: Base-Base interactions energy: -444.691 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.003 local terms energy: -160.093398 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -594.330859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.330859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.411999 (E_RNA) where: Base-Base interactions energy: -440.045 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.001 local terms energy: -154.366869 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -49.969 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: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -540.848032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.848032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.078464 (E_RNA) where: Base-Base interactions energy: -393.221 where: short stacking energy: -147.558 Base-Backbone interact. energy: -1.193 local terms energy: -146.664527 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -546.575721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.575721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.044021 (E_RNA) where: Base-Base interactions energy: -413.469 where: short stacking energy: -152.489 Base-Backbone interact. energy: -1.784 local terms energy: -131.790910 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -566.436404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.436404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.306685 (E_RNA) where: Base-Base interactions energy: -413.430 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.001 local terms energy: -153.876116 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -467.352093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.352093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.960505 (E_RNA) where: Base-Base interactions energy: -351.050 where: short stacking energy: -131.443 Base-Backbone interact. energy: -1.355 local terms energy: -117.555117 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -501.629899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.629899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.659808 (E_RNA) where: Base-Base interactions energy: -379.502 where: short stacking energy: -137.595 Base-Backbone interact. energy: 0.029 local terms energy: -123.187298 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -390.847493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.847493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.968815 (E_RNA) where: Base-Base interactions energy: -296.649 where: short stacking energy: -105.706 Base-Backbone interact. energy: -0.194 local terms energy: -98.126018 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -23.570 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -613.422853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.422853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.433961 (E_RNA) where: Base-Base interactions energy: -450.055 where: short stacking energy: -176.727 Base-Backbone interact. energy: -0.001 local terms energy: -163.378589 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -606.571027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.571027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.872165 (E_RNA) where: Base-Base interactions energy: -433.320 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.000 local terms energy: -173.551443 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -595.733866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.733866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.938867 (E_RNA) where: Base-Base interactions energy: -438.430 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.002 local terms energy: -157.506668 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -591.200927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.200927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.611386 (E_RNA) where: Base-Base interactions energy: -432.162 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.001 local terms energy: -159.448576 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -569.108121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.108121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.510190 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -157.504 Base-Backbone interact. energy: -0.779 local terms energy: -149.074011 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -530.757137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.757137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.078442 (E_RNA) where: Base-Base interactions energy: -390.819 where: short stacking energy: -144.284 Base-Backbone interact. energy: 1.372 local terms energy: -141.631864 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -37.531 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: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -569.322876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.322876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.703016 (E_RNA) where: Base-Base interactions energy: -409.943 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.011 local terms energy: -159.749239 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -466.373659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.373659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.406135 (E_RNA) where: Base-Base interactions energy: -331.827 where: short stacking energy: -125.115 Base-Backbone interact. energy: -0.434 local terms energy: -139.145319 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -506.121973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.121973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.373716 (E_RNA) where: Base-Base interactions energy: -376.401 where: short stacking energy: -135.733 Base-Backbone interact. energy: -0.311 local terms energy: -130.662020 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -409.721298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.721298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.204227 (E_RNA) where: Base-Base interactions energy: -302.968 where: short stacking energy: -111.404 Base-Backbone interact. energy: -0.478 local terms energy: -110.758058 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -605.077218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.077218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.100665 (E_RNA) where: Base-Base interactions energy: -448.451 where: short stacking energy: -173.027 Base-Backbone interact. energy: -0.000 local terms energy: -156.649159 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -47.877 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: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -603.333499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.333499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.554386 (E_RNA) where: Base-Base interactions energy: -435.488 where: short stacking energy: -165.722 Base-Backbone interact. energy: -0.002 local terms energy: -168.064698 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -595.701244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.701244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.845636 (E_RNA) where: Base-Base interactions energy: -440.679 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.215 local terms energy: -154.951618 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -49.323 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: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -584.430981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.430981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.716091 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.001 local terms energy: -157.219339 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -48.256 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: 71 Temperature: 1.100000 Total energy: -554.005085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.005085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.116647 (E_RNA) where: Base-Base interactions energy: -405.477 where: short stacking energy: -149.669 Base-Backbone interact. energy: -0.161 local terms energy: -148.479214 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -43.202 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: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -578.127436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.127436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.497071 (E_RNA) where: Base-Base interactions energy: -422.701 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.001 local terms energy: -155.794413 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.642 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: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -516.451894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.451894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.817219 (E_RNA) where: Base-Base interactions energy: -390.479 where: short stacking energy: -137.771 Base-Backbone interact. energy: -1.072 local terms energy: -125.265685 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -524.334582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.334582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.356771 (E_RNA) where: Base-Base interactions energy: -384.219 where: short stacking energy: -139.413 Base-Backbone interact. energy: 0.252 local terms energy: -141.389844 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -484.430512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.430512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.321225 (E_RNA) where: Base-Base interactions energy: -365.083 where: short stacking energy: -134.606 Base-Backbone interact. energy: 0.736 local terms energy: -120.974325 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -408.303158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.303158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.983231 (E_RNA) where: Base-Base interactions energy: -309.995 where: short stacking energy: -107.730 Base-Backbone interact. energy: 3.211 local terms energy: -106.199755 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -612.617698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.617698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.749109 (E_RNA) where: Base-Base interactions energy: -445.158 where: short stacking energy: -173.732 Base-Backbone interact. energy: -0.002 local terms energy: -167.588746 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -597.847370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.847370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.408641 (E_RNA) where: Base-Base interactions energy: -438.725 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.576 local terms energy: -159.107319 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -597.299920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.299920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.728360 (E_RNA) where: Base-Base interactions energy: -441.915 where: short stacking energy: -174.664 Base-Backbone interact. energy: -0.006 local terms energy: -155.807580 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -589.240482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.240482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.331519 (E_RNA) where: Base-Base interactions energy: -437.164 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.001 local terms energy: -152.166176 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -46.798 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: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -580.671995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.671995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.977880 (E_RNA) where: Base-Base interactions energy: -438.508 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.124 local terms energy: -142.345985 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -48.752 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: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -556.064817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.064817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.321970 (E_RNA) where: Base-Base interactions energy: -413.768 where: short stacking energy: -155.342 Base-Backbone interact. energy: -0.235 local terms energy: -142.318662 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -40.726 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: 72 Temperature: 1.200000 Total energy: -523.108579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.108579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.135771 (E_RNA) where: Base-Base interactions energy: -370.851 where: short stacking energy: -136.857 Base-Backbone interact. energy: -0.701 local terms energy: -153.584341 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -514.643611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.643611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.933835 (E_RNA) where: Base-Base interactions energy: -380.261 where: short stacking energy: -147.334 Base-Backbone interact. energy: -0.679 local terms energy: -133.993715 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -37.933 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: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -491.786479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.786479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.145558 (E_RNA) where: Base-Base interactions energy: -367.006 where: short stacking energy: -130.618 Base-Backbone interact. energy: -0.374 local terms energy: -124.765458 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -36.336 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: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -413.674556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.674556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.194562 (E_RNA) where: Base-Base interactions energy: -303.744 where: short stacking energy: -104.239 Base-Backbone interact. energy: -0.398 local terms energy: -116.052760 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -612.698336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.698336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.818741 (E_RNA) where: Base-Base interactions energy: -435.157 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.239 local terms energy: -177.423130 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -51.686 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: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -600.101194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.101194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.356550 (E_RNA) where: Base-Base interactions energy: -441.657 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.015 local terms energy: -158.685196 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -52.051 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: 73 Temperature: 1.000000 Total energy: -608.866608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.866608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.351229 (E_RNA) where: Base-Base interactions energy: -453.585 where: short stacking energy: -176.284 Base-Backbone interact. energy: -0.002 local terms energy: -155.764742 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -592.636956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.636956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.729252 (E_RNA) where: Base-Base interactions energy: -431.513 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.001 local terms energy: -161.215477 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -584.864577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.864577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.249866 (E_RNA) where: Base-Base interactions energy: -429.311 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.578 local terms energy: -155.361044 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -46.872 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: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -561.244169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.244169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.541250 (E_RNA) where: Base-Base interactions energy: -411.257 where: short stacking energy: -158.745 Base-Backbone interact. energy: -0.459 local terms energy: -150.311465 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -515.735608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.735608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.223513 (E_RNA) where: Base-Base interactions energy: -384.334 where: short stacking energy: -144.513 Base-Backbone interact. energy: -0.440 local terms energy: -131.449334 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -39.645 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: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -473.897627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.897627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.949165 (E_RNA) where: Base-Base interactions energy: -350.160 where: short stacking energy: -121.907 Base-Backbone interact. energy: 2.198 local terms energy: -128.987033 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 3.052 (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: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -515.389976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.389976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.021912 (E_RNA) where: Base-Base interactions energy: -374.178 where: short stacking energy: -135.613 Base-Backbone interact. energy: -0.253 local terms energy: -142.591481 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -378.451747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.451747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.894520 (E_RNA) where: Base-Base interactions energy: -284.033 where: short stacking energy: -101.680 Base-Backbone interact. energy: -1.234 local terms energy: -106.626733 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 13.443 (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: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -610.336968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.336968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.663486 (E_RNA) where: Base-Base interactions energy: -449.813 where: short stacking energy: -174.107 Base-Backbone interact. energy: -0.400 local terms energy: -160.450268 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -49.708 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: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -597.281221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.281221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.547570 (E_RNA) where: Base-Base interactions energy: -433.381 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.124 local terms energy: -164.041892 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -592.642114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.642114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.942108 (E_RNA) where: Base-Base interactions energy: -437.016 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.281 local terms energy: -156.037926 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -588.452944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.452944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.853638 (E_RNA) where: Base-Base interactions energy: -435.020 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.002 local terms energy: -153.832098 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -50.996 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: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -576.767275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.767275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.960226 (E_RNA) where: Base-Base interactions energy: -433.677 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.002 local terms energy: -143.281349 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -554.528747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.528747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.355477 (E_RNA) where: Base-Base interactions energy: -410.972 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.406 local terms energy: -144.210444 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 0.827 (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: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -480.219445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.219445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.370288 (E_RNA) where: Base-Base interactions energy: -359.253 where: short stacking energy: -125.647 Base-Backbone interact. energy: 1.771 local terms energy: -124.888238 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -503.991212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.991212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.758286 (E_RNA) where: Base-Base interactions energy: -356.807 where: short stacking energy: -129.058 Base-Backbone interact. energy: -0.029 local terms energy: -147.922968 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -483.067951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.067951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.588870 (E_RNA) where: Base-Base interactions energy: -364.904 where: short stacking energy: -124.196 Base-Backbone interact. energy: 3.145 local terms energy: -121.829609 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -39.835 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: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -443.096664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.096664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.066967 (E_RNA) where: Base-Base interactions energy: -337.122 where: short stacking energy: -123.023 Base-Backbone interact. energy: -0.305 local terms energy: -118.639827 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 12.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -606.923433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.923433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.393902 (E_RNA) where: Base-Base interactions energy: -444.539 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.008 local terms energy: -163.479537 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -611.312428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.312428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.405768 (E_RNA) where: Base-Base interactions energy: -447.170 where: short stacking energy: -173.871 Base-Backbone interact. energy: -0.041 local terms energy: -164.194460 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -49.906 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: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -589.578073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.578073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.711101 (E_RNA) where: Base-Base interactions energy: -433.416 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.002 local terms energy: -156.293599 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -51.289 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: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -586.340596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.340596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.644923 (E_RNA) where: Base-Base interactions energy: -437.117 where: short stacking energy: -172.390 Base-Backbone interact. energy: -0.001 local terms energy: -149.526985 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -593.270748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.270748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.628293 (E_RNA) where: Base-Base interactions energy: -436.743 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.239 local terms energy: -156.646638 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -51.612 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: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -555.755513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.755513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.334350 (E_RNA) where: Base-Base interactions energy: -410.013 where: short stacking energy: -154.674 Base-Backbone interact. energy: -0.374 local terms energy: -145.965180 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -504.576877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.576877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.171837 (E_RNA) where: Base-Base interactions energy: -376.906 where: short stacking energy: -134.151 Base-Backbone interact. energy: -0.026 local terms energy: -130.922809 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -510.025355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.025355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.504968 (E_RNA) where: Base-Base interactions energy: -382.570 where: short stacking energy: -136.970 Base-Backbone interact. energy: 9.354 local terms energy: -137.288698 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -41.477 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: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -520.180273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.180273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.968795 (E_RNA) where: Base-Base interactions energy: -392.002 where: short stacking energy: -144.428 Base-Backbone interact. energy: 6.863 local terms energy: -135.829615 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -437.252601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.252601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.608098 (E_RNA) where: Base-Base interactions energy: -336.069 where: short stacking energy: -124.378 Base-Backbone interact. energy: -0.461 local terms energy: -109.077709 where: bonds (distance) C4'-P energy: -6.258 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 8.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -614.541648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.541648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.796985 (E_RNA) where: Base-Base interactions energy: -446.001 where: short stacking energy: -172.788 Base-Backbone interact. energy: -0.044 local terms energy: -169.364197 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -602.911766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.911766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.025277 (E_RNA) where: Base-Base interactions energy: -441.174 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.001 local terms energy: -161.850705 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -49.651 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: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -596.801727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.801727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.043169 (E_RNA) where: Base-Base interactions energy: -433.966 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.001 local terms energy: -163.075667 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -46.927 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: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -593.429311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.429311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.715714 (E_RNA) where: Base-Base interactions energy: -431.709 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.004 local terms energy: -162.002646 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -583.660027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.660027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.073585 (E_RNA) where: Base-Base interactions energy: -434.169 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.001 local terms energy: -149.902924 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -552.160926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.160926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.465669 (E_RNA) where: Base-Base interactions energy: -412.094 where: short stacking energy: -152.071 Base-Backbone interact. energy: -1.024 local terms energy: -139.348220 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -511.384035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.384035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.101535 (E_RNA) where: Base-Base interactions energy: -375.746 where: short stacking energy: -139.795 Base-Backbone interact. energy: -0.158 local terms energy: -136.197497 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -488.170159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.170159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.323962 (E_RNA) where: Base-Base interactions energy: -361.277 where: short stacking energy: -138.526 Base-Backbone interact. energy: 2.389 local terms energy: -134.436270 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -494.219992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.219992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.292331 (E_RNA) where: Base-Base interactions energy: -372.576 where: short stacking energy: -144.718 Base-Backbone interact. energy: 1.556 local terms energy: -128.271510 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -440.194319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.194319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.669494 (E_RNA) where: Base-Base interactions energy: -336.218 where: short stacking energy: -124.903 Base-Backbone interact. energy: 0.253 local terms energy: -115.704349 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 11.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -619.981589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.981589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.070096 (E_RNA) where: Base-Base interactions energy: -450.804 where: short stacking energy: -175.768 Base-Backbone interact. energy: -0.000 local terms energy: -169.265311 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -50.624 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: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -609.151921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.151921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.563807 (E_RNA) where: Base-Base interactions energy: -441.503 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.001 local terms energy: -168.059378 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -51.648 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: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -590.291804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.291804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.413978 (E_RNA) where: Base-Base interactions energy: -433.592 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.000 local terms energy: -157.049922 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -594.922728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.922728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.264859 (E_RNA) where: Base-Base interactions energy: -436.702 where: short stacking energy: -173.482 Base-Backbone interact. energy: -0.041 local terms energy: -158.521661 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -581.225782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.225782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.412835 (E_RNA) where: Base-Base interactions energy: -422.692 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.001 local terms energy: -158.720284 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -534.031088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.031088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.502098 (E_RNA) where: Base-Base interactions energy: -390.388 where: short stacking energy: -146.009 Base-Backbone interact. energy: 3.426 local terms energy: -147.540378 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -37.534 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: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -535.489532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.489532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.006559 (E_RNA) where: Base-Base interactions energy: -391.323 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.168 local terms energy: -144.515316 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -43.899 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: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -511.839046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.839046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.271519 (E_RNA) where: Base-Base interactions energy: -389.522 where: short stacking energy: -140.930 Base-Backbone interact. energy: 1.457 local terms energy: -124.206649 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -42.053 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: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -473.046459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.046459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.046730 (E_RNA) where: Base-Base interactions energy: -356.752 where: short stacking energy: -141.815 Base-Backbone interact. energy: 0.280 local terms energy: -119.574477 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -461.997991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.997991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.566579 (E_RNA) where: Base-Base interactions energy: -339.481 where: short stacking energy: -126.779 Base-Backbone interact. energy: -0.111 local terms energy: -126.974415 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -613.853512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.853512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.912585 (E_RNA) where: Base-Base interactions energy: -447.352 where: short stacking energy: -169.454 Base-Backbone interact. energy: -0.041 local terms energy: -166.536966 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -607.583228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.583228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.912325 (E_RNA) where: Base-Base interactions energy: -438.477 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.001 local terms energy: -169.434466 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -599.426752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.426752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.743599 (E_RNA) where: Base-Base interactions energy: -438.709 where: short stacking energy: -170.665 Base-Backbone interact. energy: -0.280 local terms energy: -160.754886 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -594.022749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.022749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.474850 (E_RNA) where: Base-Base interactions energy: -434.794 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.001 local terms energy: -159.680443 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -51.458 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: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -574.412368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.412368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.777951 (E_RNA) where: Base-Base interactions energy: -431.375 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.005 local terms energy: -143.397690 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -527.016027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.016027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.430443 (E_RNA) where: Base-Base interactions energy: -391.980 where: short stacking energy: -145.257 Base-Backbone interact. energy: 2.442 local terms energy: -137.892314 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -551.888559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.888559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.133760 (E_RNA) where: Base-Base interactions energy: -412.244 where: short stacking energy: -151.873 Base-Backbone interact. energy: -0.137 local terms energy: -139.752990 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -42.384 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: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -521.330525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.330525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.125655 (E_RNA) where: Base-Base interactions energy: -395.125 where: short stacking energy: -144.253 Base-Backbone interact. energy: 2.365 local terms energy: -129.365727 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -467.994550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.994550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.640435 (E_RNA) where: Base-Base interactions energy: -348.629 where: short stacking energy: -127.009 Base-Backbone interact. energy: 1.664 local terms energy: -122.744964 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 1.646 (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: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -482.824045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.824045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.645417 (E_RNA) where: Base-Base interactions energy: -358.887 where: short stacking energy: -127.050 Base-Backbone interact. energy: 2.517 local terms energy: -127.275264 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -612.431602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.431602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.837253 (E_RNA) where: Base-Base interactions energy: -440.566 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.001 local terms energy: -172.270285 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -598.210308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.210308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.508467 (E_RNA) where: Base-Base interactions energy: -433.753 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.006 local terms energy: -164.749057 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -599.641875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.641875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.904558 (E_RNA) where: Base-Base interactions energy: -440.812 where: short stacking energy: -168.315 Base-Backbone interact. energy: -0.001 local terms energy: -159.247540 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -583.312464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.312464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.556320 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.002 local terms energy: -147.962927 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -582.665194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.665194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.883258 (E_RNA) where: Base-Base interactions energy: -430.645 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.001 local terms energy: -152.237193 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -49.942 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: 79 Temperature: 1.150000 Total energy: -569.603753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.603753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.926054 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.134 local terms energy: -151.136340 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -511.148984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.148984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.723997 (E_RNA) where: Base-Base interactions energy: -380.178 where: short stacking energy: -142.199 Base-Backbone interact. energy: 2.522 local terms energy: -135.068298 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -489.431049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.431049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.045721 (E_RNA) where: Base-Base interactions energy: -373.594 where: short stacking energy: -139.840 Base-Backbone interact. energy: 0.549 local terms energy: -119.000316 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -498.711067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.711067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.030857 (E_RNA) where: Base-Base interactions energy: -368.739 where: short stacking energy: -131.005 Base-Backbone interact. energy: 1.703 local terms energy: -136.994837 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -475.484679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.484679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.557584 (E_RNA) where: Base-Base interactions energy: -356.878 where: short stacking energy: -139.138 Base-Backbone interact. energy: -0.308 local terms energy: -121.371055 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -607.775408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.775408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.910398 (E_RNA) where: Base-Base interactions energy: -440.064 where: short stacking energy: -170.945 Base-Backbone interact. energy: -0.577 local terms energy: -167.269742 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -612.967125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.967125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.197235 (E_RNA) where: Base-Base interactions energy: -445.580 where: short stacking energy: -173.616 Base-Backbone interact. energy: -0.001 local terms energy: -167.616330 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.499 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: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -598.824096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.824096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.913852 (E_RNA) where: Base-Base interactions energy: -439.590 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.041 local terms energy: -159.282978 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -50.051 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: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -598.013797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.013797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.320840 (E_RNA) where: Base-Base interactions energy: -427.952 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.001 local terms energy: -170.910279 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -585.232894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.232894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.643266 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.001 local terms energy: -152.804973 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.428 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: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -555.329528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.329528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.861931 (E_RNA) where: Base-Base interactions energy: -406.793 where: short stacking energy: -149.247 Base-Backbone interact. energy: -1.805 local terms energy: -147.408323 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -490.477083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.477083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.418423 (E_RNA) where: Base-Base interactions energy: -366.912 where: short stacking energy: -140.972 Base-Backbone interact. energy: 1.756 local terms energy: -130.261736 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -510.201882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.201882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.598065 (E_RNA) where: Base-Base interactions energy: -367.518 where: short stacking energy: -147.598 Base-Backbone interact. energy: -1.782 local terms energy: -142.298447 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -478.154221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.154221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.575635 (E_RNA) where: Base-Base interactions energy: -369.117 where: short stacking energy: -127.771 Base-Backbone interact. energy: -0.203 local terms energy: -109.255441 where: bonds (distance) C4'-P energy: -6.830 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -37.638 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: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -508.027428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.027428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.735602 (E_RNA) where: Base-Base interactions energy: -381.969 where: short stacking energy: -142.475 Base-Backbone interact. energy: 2.987 local terms energy: -129.754222 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -36.613 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: 81 Temperature: 0.900000 Total energy: -619.355922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.355922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.609684 (E_RNA) where: Base-Base interactions energy: -446.313 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.001 local terms energy: -173.295202 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -598.363584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.363584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.528653 (E_RNA) where: Base-Base interactions energy: -444.839 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.001 local terms energy: -153.688067 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -51.319 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: 81 Temperature: 1.000000 Total energy: -601.939002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.939002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.033656 (E_RNA) where: Base-Base interactions energy: -443.889 where: short stacking energy: -170.936 Base-Backbone interact. energy: -0.240 local terms energy: -159.237330 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -589.166632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.166632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.447784 (E_RNA) where: Base-Base interactions energy: -432.913 where: short stacking energy: -170.171 Base-Backbone interact. energy: -0.003 local terms energy: -156.531932 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -49.455 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: 81 Temperature: 1.100000 Total energy: -580.972583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.972583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.215799 (E_RNA) where: Base-Base interactions energy: -429.592 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.001 local terms energy: -151.623266 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -48.649 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: 81 Temperature: 1.150000 Total energy: -555.602413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.602413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.658790 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -159.531 Base-Backbone interact. energy: -2.207 local terms energy: -130.828892 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.056 (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: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -499.620357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.620357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.169683 (E_RNA) where: Base-Base interactions energy: -355.272 where: short stacking energy: -126.925 Base-Backbone interact. energy: 0.519 local terms energy: -149.416351 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -494.313194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.313194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.310555 (E_RNA) where: Base-Base interactions energy: -365.181 where: short stacking energy: -139.559 Base-Backbone interact. energy: 1.320 local terms energy: -131.449203 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -503.520653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.520653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.374490 (E_RNA) where: Base-Base interactions energy: -381.218 where: short stacking energy: -137.423 Base-Backbone interact. energy: 1.942 local terms energy: -125.098627 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -39.709 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: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -482.670698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.670698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.565847 (E_RNA) where: Base-Base interactions energy: -356.831 where: short stacking energy: -131.732 Base-Backbone interact. energy: -0.442 local terms energy: -128.292170 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -39.178 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: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -603.870911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.870911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.975024 (E_RNA) where: Base-Base interactions energy: -442.908 where: short stacking energy: -172.077 Base-Backbone interact. energy: -0.001 local terms energy: -161.962520 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -603.462957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.462957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.594801 (E_RNA) where: Base-Base interactions energy: -441.078 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.000 local terms energy: -162.516163 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -597.167641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.167641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.293736 (E_RNA) where: Base-Base interactions energy: -440.275 where: short stacking energy: -170.593 Base-Backbone interact. energy: -0.001 local terms energy: -157.017663 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -589.704909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.704909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.954199 (E_RNA) where: Base-Base interactions energy: -425.767 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.000 local terms energy: -165.783731 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -588.342260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.342260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.488093 (E_RNA) where: Base-Base interactions energy: -429.200 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.004 local terms energy: -159.284352 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -556.754541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.754541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.826995 (E_RNA) where: Base-Base interactions energy: -410.596 where: short stacking energy: -146.543 Base-Backbone interact. energy: -0.644 local terms energy: -146.002059 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -510.312096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.312096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.589048 (E_RNA) where: Base-Base interactions energy: -375.469 where: short stacking energy: -134.625 Base-Backbone interact. energy: 0.543 local terms energy: -136.663292 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -496.475575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.475575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.607704 (E_RNA) where: Base-Base interactions energy: -365.730 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.248 local terms energy: -131.629674 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -491.461574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.461574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.861665 (E_RNA) where: Base-Base interactions energy: -382.482 where: short stacking energy: -148.869 Base-Backbone interact. energy: 9.394 local terms energy: -118.773667 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -37.474 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: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -477.927765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.927765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.843600 (E_RNA) where: Base-Base interactions energy: -377.448 where: short stacking energy: -129.934 Base-Backbone interact. energy: 4.739 local terms energy: -109.134377 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -605.217461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.217461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.288507 (E_RNA) where: Base-Base interactions energy: -445.391 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.001 local terms energy: -159.896418 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -607.142166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.142166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.326907 (E_RNA) where: Base-Base interactions energy: -441.249 where: short stacking energy: -173.696 Base-Backbone interact. energy: -0.001 local terms energy: -166.077763 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -595.926074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.926074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.246156 (E_RNA) where: Base-Base interactions energy: -443.009 where: short stacking energy: -174.667 Base-Backbone interact. energy: -0.002 local terms energy: -153.235346 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -50.555 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: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -593.609228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.609228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.881238 (E_RNA) where: Base-Base interactions energy: -439.324 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.002 local terms energy: -154.555099 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.876 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: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -592.369570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.369570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.608572 (E_RNA) where: Base-Base interactions energy: -431.386 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.003 local terms energy: -162.078519 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -554.289873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.289873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.092828 (E_RNA) where: Base-Base interactions energy: -416.039 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.865 local terms energy: -138.737534 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -518.986693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.986693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.692500 (E_RNA) where: Base-Base interactions energy: -383.710 where: short stacking energy: -140.137 Base-Backbone interact. energy: 1.897 local terms energy: -137.878750 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -498.029264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.029264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.536667 (E_RNA) where: Base-Base interactions energy: -370.473 where: short stacking energy: -138.472 Base-Backbone interact. energy: 2.019 local terms energy: -131.082107 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -487.892060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.892060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.815821 (E_RNA) where: Base-Base interactions energy: -362.700 where: short stacking energy: -130.362 Base-Backbone interact. energy: -0.620 local terms energy: -126.496495 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -509.060575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.060575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.809172 (E_RNA) where: Base-Base interactions energy: -369.915 where: short stacking energy: -132.539 Base-Backbone interact. energy: 1.116 local terms energy: -141.010477 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -39.735 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: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -607.653041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.653041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.858940 (E_RNA) where: Base-Base interactions energy: -448.575 where: short stacking energy: -175.487 Base-Backbone interact. energy: -0.002 local terms energy: -159.282499 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -52.739 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: 84 Temperature: 0.950000 Total energy: -610.964860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.964860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.061180 (E_RNA) where: Base-Base interactions energy: -444.566 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.002 local terms energy: -166.492640 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -50.255 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: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -592.809450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.809450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.046885 (E_RNA) where: Base-Base interactions energy: -432.179 where: short stacking energy: -168.997 Base-Backbone interact. energy: -0.074 local terms energy: -160.794708 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -51.481 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: 84 Temperature: 1.050000 Total energy: -589.209646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.209646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.553257 (E_RNA) where: Base-Base interactions energy: -430.887 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.001 local terms energy: -158.665546 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -49.175 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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -580.946402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.946402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.186358 (E_RNA) where: Base-Base interactions energy: -435.459 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.075 local terms energy: -145.652410 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -556.371151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.371151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.595571 (E_RNA) where: Base-Base interactions energy: -410.922 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.297 local terms energy: -145.376343 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -523.712469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.712469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.120402 (E_RNA) where: Base-Base interactions energy: -393.750 where: short stacking energy: -145.597 Base-Backbone interact. energy: -1.276 local terms energy: -130.093906 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -502.903712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.903712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.353502 (E_RNA) where: Base-Base interactions energy: -382.231 where: short stacking energy: -137.621 Base-Backbone interact. energy: -0.209 local terms energy: -120.913155 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -499.881239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.881239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.114272 (E_RNA) where: Base-Base interactions energy: -381.908 where: short stacking energy: -148.612 Base-Backbone interact. energy: 0.935 local terms energy: -120.140470 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -485.521894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.521894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.199672 (E_RNA) where: Base-Base interactions energy: -371.009 where: short stacking energy: -132.398 Base-Backbone interact. energy: 4.009 local terms energy: -119.199419 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -617.689515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.689515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.247920 (E_RNA) where: Base-Base interactions energy: -438.579 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.041 local terms energy: -179.628292 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -48.868 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: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -601.303975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.303975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.571879 (E_RNA) where: Base-Base interactions energy: -438.167 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.005 local terms energy: -163.399870 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -48.108 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: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -599.307953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.307953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.586853 (E_RNA) where: Base-Base interactions energy: -444.216 where: short stacking energy: -173.197 Base-Backbone interact. energy: -0.002 local terms energy: -155.369582 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -49.140 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: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -583.850985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.850985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.074056 (E_RNA) where: Base-Base interactions energy: -430.744 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.003 local terms energy: -153.326789 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -47.962 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: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -586.230704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.230704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.300260 (E_RNA) where: Base-Base interactions energy: -433.181 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.001 local terms energy: -153.128237 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -509.740237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.740237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.955153 (E_RNA) where: Base-Base interactions energy: -371.066 where: short stacking energy: -135.558 Base-Backbone interact. energy: -0.025 local terms energy: -143.864357 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -549.831408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.831408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.166654 (E_RNA) where: Base-Base interactions energy: -404.467 where: short stacking energy: -153.231 Base-Backbone interact. energy: -0.226 local terms energy: -145.472975 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -512.977728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.977728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.796314 (E_RNA) where: Base-Base interactions energy: -373.584 where: short stacking energy: -140.172 Base-Backbone interact. energy: 4.053 local terms energy: -144.265170 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -498.843249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.843249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.660108 (E_RNA) where: Base-Base interactions energy: -373.451 where: short stacking energy: -136.607 Base-Backbone interact. energy: -0.960 local terms energy: -127.249704 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -496.462299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.462299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.086856 (E_RNA) where: Base-Base interactions energy: -379.469 where: short stacking energy: -138.053 Base-Backbone interact. energy: 5.245 local terms energy: -122.862521 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -606.532241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.532241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.725243 (E_RNA) where: Base-Base interactions energy: -444.563 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.041 local terms energy: -162.121527 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -50.034 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: 86 Temperature: 0.950000 Total energy: -608.990553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.990553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.170565 (E_RNA) where: Base-Base interactions energy: -440.874 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.000 local terms energy: -168.296223 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -48.497 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: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -583.769467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.769467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.071456 (E_RNA) where: Base-Base interactions energy: -423.319 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.005 local terms energy: -160.747107 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -599.708646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.708646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.751009 (E_RNA) where: Base-Base interactions energy: -440.192 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.002 local terms energy: -159.557730 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -592.043980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.043980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.109964 (E_RNA) where: Base-Base interactions energy: -429.925 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.030 local terms energy: -162.154200 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -521.542017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.542017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.051859 (E_RNA) where: Base-Base interactions energy: -382.386 where: short stacking energy: -141.615 Base-Backbone interact. energy: -0.023 local terms energy: -139.642603 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -40.094 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: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -546.698224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.698224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.075065 (E_RNA) where: Base-Base interactions energy: -414.482 where: short stacking energy: -153.694 Base-Backbone interact. energy: 4.178 local terms energy: -136.771388 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -43.931 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: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -500.193408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.193408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.206098 (E_RNA) where: Base-Base interactions energy: -375.909 where: short stacking energy: -136.774 Base-Backbone interact. energy: -0.363 local terms energy: -124.933728 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -514.056915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.056915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.587609 (E_RNA) where: Base-Base interactions energy: -374.153 where: short stacking energy: -139.188 Base-Backbone interact. energy: 4.320 local terms energy: -144.754541 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -42.051 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: 86 Temperature: 1.350000 Total energy: -496.171784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.171784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.905895 (E_RNA) where: Base-Base interactions energy: -351.442 where: short stacking energy: -127.475 Base-Backbone interact. energy: -1.742 local terms energy: -143.722335 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -40.400 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: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -610.742865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.742865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.901045 (E_RNA) where: Base-Base interactions energy: -441.880 where: short stacking energy: -173.755 Base-Backbone interact. energy: -0.002 local terms energy: -169.018952 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -50.172 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -604.976268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.976268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.167776 (E_RNA) where: Base-Base interactions energy: -434.004 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.041 local terms energy: -171.122698 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -52.689 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: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -582.513258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.513258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.028327 (E_RNA) where: Base-Base interactions energy: -431.353 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.003 local terms energy: -151.671978 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -584.334037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.334037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.586541 (E_RNA) where: Base-Base interactions energy: -426.200 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.001 local terms energy: -158.386262 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -51.394 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: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -586.632970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.632970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.981267 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.565 local terms energy: -152.205591 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -572.080730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.080730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.376417 (E_RNA) where: Base-Base interactions energy: -422.950 where: short stacking energy: -158.115 Base-Backbone interact. energy: 0.158 local terms energy: -149.584268 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -506.728759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.728759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.557312 (E_RNA) where: Base-Base interactions energy: -378.808 where: short stacking energy: -139.506 Base-Backbone interact. energy: 1.622 local terms energy: -133.371604 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -516.043374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.043374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.215867 (E_RNA) where: Base-Base interactions energy: -383.491 where: short stacking energy: -142.395 Base-Backbone interact. energy: -0.510 local terms energy: -133.215571 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -501.327455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.327455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.186635 (E_RNA) where: Base-Base interactions energy: -374.371 where: short stacking energy: -132.672 Base-Backbone interact. energy: -0.360 local terms energy: -127.455159 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -492.692919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.692919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.610264 (E_RNA) where: Base-Base interactions energy: -364.317 where: short stacking energy: -135.124 Base-Backbone interact. energy: -1.483 local terms energy: -128.810168 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -604.004312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.004312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.168940 (E_RNA) where: Base-Base interactions energy: -440.469 where: short stacking energy: -174.782 Base-Backbone interact. energy: -0.002 local terms energy: -163.697584 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -50.775 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: 88 Temperature: 0.950000 Total energy: -599.340684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.340684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.733050 (E_RNA) where: Base-Base interactions energy: -434.992 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.001 local terms energy: -164.739898 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -592.624559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.624559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.845747 (E_RNA) where: Base-Base interactions energy: -438.989 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.001 local terms energy: -153.855703 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -574.464187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.464187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.707528 (E_RNA) where: Base-Base interactions energy: -423.523 where: short stacking energy: -155.590 Base-Backbone interact. energy: 0.018 local terms energy: -151.202934 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -48.679 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: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -572.249094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.249094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.433017 (E_RNA) where: Base-Base interactions energy: -424.163 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.040 local terms energy: -148.230192 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -561.091584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.091584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.245706 (E_RNA) where: Base-Base interactions energy: -416.969 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.015 local terms energy: -144.261586 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -505.293885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.293885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.628427 (E_RNA) where: Base-Base interactions energy: -377.425 where: short stacking energy: -134.626 Base-Backbone interact. energy: 0.433 local terms energy: -128.636699 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -506.408438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.408438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.758301 (E_RNA) where: Base-Base interactions energy: -374.272 where: short stacking energy: -139.169 Base-Backbone interact. energy: 0.178 local terms energy: -137.663638 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 5.350 (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: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -497.577383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.577383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.627811 (E_RNA) where: Base-Base interactions energy: -367.860 where: short stacking energy: -135.943 Base-Backbone interact. energy: -0.459 local terms energy: -131.307850 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -40.543 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: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -485.259420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.259420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.386056 (E_RNA) where: Base-Base interactions energy: -371.022 where: short stacking energy: -134.731 Base-Backbone interact. energy: 2.031 local terms energy: -120.395681 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -604.911888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.911888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.968932 (E_RNA) where: Base-Base interactions energy: -445.489 where: short stacking energy: -172.186 Base-Backbone interact. energy: -0.044 local terms energy: -159.435413 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -599.203834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.203834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.404035 (E_RNA) where: Base-Base interactions energy: -438.882 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.001 local terms energy: -160.521300 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -595.107582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.107582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.209482 (E_RNA) where: Base-Base interactions energy: -441.277 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.004 local terms energy: -153.928873 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -582.657964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.657964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.071683 (E_RNA) where: Base-Base interactions energy: -426.372 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.062 local terms energy: -156.996424 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -569.181713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.181713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.416695 (E_RNA) where: Base-Base interactions energy: -430.076 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.002 local terms energy: -139.338283 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -44.330 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: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -572.819742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.819742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.187670 (E_RNA) where: Base-Base interactions energy: -417.767 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.819 local terms energy: -154.849020 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -506.067578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.067578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.709933 (E_RNA) where: Base-Base interactions energy: -361.216 where: short stacking energy: -128.219 Base-Backbone interact. energy: -0.429 local terms energy: -146.065534 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -516.848664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.848664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.360831 (E_RNA) where: Base-Base interactions energy: -382.211 where: short stacking energy: -136.399 Base-Backbone interact. energy: -0.025 local terms energy: -135.124358 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -507.760593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.760593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.982466 (E_RNA) where: Base-Base interactions energy: -387.449 where: short stacking energy: -147.292 Base-Backbone interact. energy: 3.934 local terms energy: -130.196400 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -498.126337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.126337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.721086 (E_RNA) where: Base-Base interactions energy: -374.641 where: short stacking energy: -140.175 Base-Backbone interact. energy: 2.935 local terms energy: -129.014777 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -602.354689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.354689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.530576 (E_RNA) where: Base-Base interactions energy: -442.237 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.005 local terms energy: -160.289050 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -49.990 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: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -598.127078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.127078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.646003 (E_RNA) where: Base-Base interactions energy: -446.864 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.559 local terms energy: -151.222786 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -47.576 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: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -584.683513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.683513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.844443 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.001 local terms energy: -155.896747 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -48.276 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: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -585.235222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.235222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.375450 (E_RNA) where: Base-Base interactions energy: -433.255 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.001 local terms energy: -152.120109 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.354 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: 90 Temperature: 1.100000 Total energy: -566.010689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.010689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.221191 (E_RNA) where: Base-Base interactions energy: -425.089 where: short stacking energy: -159.017 Base-Backbone interact. energy: 0.616 local terms energy: -141.748148 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -583.641965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.641965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.428219 (E_RNA) where: Base-Base interactions energy: -428.445 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.002 local terms energy: -155.981337 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -518.509665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.509665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.710237 (E_RNA) where: Base-Base interactions energy: -400.610 where: short stacking energy: -145.313 Base-Backbone interact. energy: 0.274 local terms energy: -119.373843 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -494.067632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.067632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.618083 (E_RNA) where: Base-Base interactions energy: -374.501 where: short stacking energy: -140.243 Base-Backbone interact. energy: 3.366 local terms energy: -123.482550 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -35.560 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: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -485.388273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.388273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.393122 (E_RNA) where: Base-Base interactions energy: -360.822 where: short stacking energy: -129.887 Base-Backbone interact. energy: 3.243 local terms energy: -128.813864 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -493.811617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.811617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.779723 (E_RNA) where: Base-Base interactions energy: -368.471 where: short stacking energy: -136.914 Base-Backbone interact. energy: -1.783 local terms energy: -125.525910 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -603.841503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.841503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.993878 (E_RNA) where: Base-Base interactions energy: -444.130 where: short stacking energy: -171.385 Base-Backbone interact. energy: -0.001 local terms energy: -159.862831 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -604.219120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.219120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.682248 (E_RNA) where: Base-Base interactions energy: -440.767 where: short stacking energy: -171.171 Base-Backbone interact. energy: -0.001 local terms energy: -163.914864 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -53.163 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: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -598.499329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.499329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.719262 (E_RNA) where: Base-Base interactions energy: -443.688 where: short stacking energy: -172.557 Base-Backbone interact. energy: -0.000 local terms energy: -155.030581 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -49.582 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: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -575.581230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.581230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.973478 (E_RNA) where: Base-Base interactions energy: -425.726 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.613 local terms energy: -149.634189 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -590.332738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.332738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.715242 (E_RNA) where: Base-Base interactions energy: -431.032 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.008 local terms energy: -159.675968 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -540.385327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.385327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.619819 (E_RNA) where: Base-Base interactions energy: -404.725 where: short stacking energy: -150.426 Base-Backbone interact. energy: 3.815 local terms energy: -139.709573 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -569.457063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.457063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.673674 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.044 local terms energy: -147.938847 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -49.171 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: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -514.672777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.672777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.415330 (E_RNA) where: Base-Base interactions energy: -387.662 where: short stacking energy: -139.483 Base-Backbone interact. energy: 0.124 local terms energy: -127.877564 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -498.001751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.001751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.069274 (E_RNA) where: Base-Base interactions energy: -366.175 where: short stacking energy: -139.317 Base-Backbone interact. energy: -0.071 local terms energy: -134.822558 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -503.348002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.348002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.099895 (E_RNA) where: Base-Base interactions energy: -387.738 where: short stacking energy: -141.426 Base-Backbone interact. energy: -0.251 local terms energy: -116.693210 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -606.682640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.682640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.132046 (E_RNA) where: Base-Base interactions energy: -441.537 where: short stacking energy: -174.004 Base-Backbone interact. energy: -0.002 local terms energy: -165.593140 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -50.447 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: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -596.044263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.044263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.277293 (E_RNA) where: Base-Base interactions energy: -439.112 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.011 local terms energy: -157.639508 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -575.573448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.573448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.695109 (E_RNA) where: Base-Base interactions energy: -423.987 where: short stacking energy: -167.111 Base-Backbone interact. energy: 0.492 local terms energy: -152.200068 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -591.051277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.051277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.726056 (E_RNA) where: Base-Base interactions energy: -428.601 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.001 local terms energy: -163.123424 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -599.940704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.940704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.091834 (E_RNA) where: Base-Base interactions energy: -437.065 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.002 local terms energy: -163.490800 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -522.507055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.507055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.093833 (E_RNA) where: Base-Base interactions energy: -381.834 where: short stacking energy: -134.859 Base-Backbone interact. energy: -0.427 local terms energy: -140.832376 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -38.242 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: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -566.296339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.296339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.716807 (E_RNA) where: Base-Base interactions energy: -409.700 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.001 local terms energy: -157.016072 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -523.145282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.145282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.801617 (E_RNA) where: Base-Base interactions energy: -400.092 where: short stacking energy: -150.468 Base-Backbone interact. energy: -0.249 local terms energy: -123.460585 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -502.812658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.812658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.694978 (E_RNA) where: Base-Base interactions energy: -367.412 where: short stacking energy: -130.716 Base-Backbone interact. energy: 1.025 local terms energy: -137.308066 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -481.153166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.153166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.421100 (E_RNA) where: Base-Base interactions energy: -375.257 where: short stacking energy: -136.599 Base-Backbone interact. energy: -0.446 local terms energy: -108.718437 where: bonds (distance) C4'-P energy: -8.601 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -606.733388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.733388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.865140 (E_RNA) where: Base-Base interactions energy: -444.820 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.001 local terms energy: -162.043521 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -601.662982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.662982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.934318 (E_RNA) where: Base-Base interactions energy: -437.082 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.028 local terms energy: -164.824028 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -580.141627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.141627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.186625 (E_RNA) where: Base-Base interactions energy: -422.351 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.208 local terms energy: -157.679404 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -593.114013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.114013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.680455 (E_RNA) where: Base-Base interactions energy: -438.721 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.650 local terms energy: -154.309096 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -588.182792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.182792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.573265 (E_RNA) where: Base-Base interactions energy: -431.789 where: short stacking energy: -170.962 Base-Backbone interact. energy: -0.001 local terms energy: -156.782755 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -588.221958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.221958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.415139 (E_RNA) where: Base-Base interactions energy: -432.892 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.297 local terms energy: -155.226127 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -49.967 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: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -517.313532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.313532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.467874 (E_RNA) where: Base-Base interactions energy: -379.937 where: short stacking energy: -137.683 Base-Backbone interact. energy: 2.927 local terms energy: -140.458171 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -39.329 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: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -513.425605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.425605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.435838 (E_RNA) where: Base-Base interactions energy: -378.889 where: short stacking energy: -136.706 Base-Backbone interact. energy: 1.674 local terms energy: -137.221366 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -516.295077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.295077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.801965 (E_RNA) where: Base-Base interactions energy: -390.081 where: short stacking energy: -148.013 Base-Backbone interact. energy: -1.765 local terms energy: -124.956752 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -481.050570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.050570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.541569 (E_RNA) where: Base-Base interactions energy: -363.802 where: short stacking energy: -130.754 Base-Backbone interact. energy: -0.281 local terms energy: -117.459432 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -38.265 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: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -601.453131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.453131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.550020 (E_RNA) where: Base-Base interactions energy: -440.347 where: short stacking energy: -166.610 Base-Backbone interact. energy: 0.181 local terms energy: -161.383954 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -47.608 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: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -602.753117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.753117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.903453 (E_RNA) where: Base-Base interactions energy: -439.369 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.001 local terms energy: -163.533607 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -49.573 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: 94 Temperature: 1.000000 Total energy: -597.836980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.836980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.148549 (E_RNA) where: Base-Base interactions energy: -435.661 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.011 local terms energy: -162.476161 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -578.262773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.262773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.494655 (E_RNA) where: Base-Base interactions energy: -422.517 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.216 local terms energy: -155.803448 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -594.325098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.325098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.476547 (E_RNA) where: Base-Base interactions energy: -445.144 where: short stacking energy: -172.763 Base-Backbone interact. energy: -0.001 local terms energy: -149.331712 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -51.004 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: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -573.584229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.584229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.866205 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.050 local terms energy: -143.325834 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -51.603 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: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -531.817304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.817304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.469970 (E_RNA) where: Base-Base interactions energy: -404.453 where: short stacking energy: -145.828 Base-Backbone interact. energy: 0.131 local terms energy: -128.147292 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -40.832 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: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -497.576806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.576806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.302714 (E_RNA) where: Base-Base interactions energy: -367.305 where: short stacking energy: -131.940 Base-Backbone interact. energy: 0.327 local terms energy: -134.325198 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -507.898761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.898761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.927725 (E_RNA) where: Base-Base interactions energy: -387.200 where: short stacking energy: -143.734 Base-Backbone interact. energy: 0.338 local terms energy: -122.064912 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -501.046016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.046016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.602389 (E_RNA) where: Base-Base interactions energy: -370.682 where: short stacking energy: -138.486 Base-Backbone interact. energy: 2.220 local terms energy: -134.140227 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -600.094503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.094503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.327152 (E_RNA) where: Base-Base interactions energy: -433.998 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.043 local terms energy: -166.286256 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -48.672 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: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -605.829317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.829317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.969520 (E_RNA) where: Base-Base interactions energy: -440.138 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.002 local terms energy: -165.829491 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -601.229186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.229186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.680291 (E_RNA) where: Base-Base interactions energy: -438.731 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.156 local terms energy: -162.792411 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -51.866 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: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -600.677139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.677139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.841512 (E_RNA) where: Base-Base interactions energy: -435.757 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.004 local terms energy: -165.080871 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -576.937067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.937067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.995644 (E_RNA) where: Base-Base interactions energy: -425.628 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.686 local terms energy: -150.681355 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -583.172337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.172337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.448485 (E_RNA) where: Base-Base interactions energy: -438.281 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.001 local terms energy: -145.166488 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -46.708 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: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -532.008708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.008708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.942886 (E_RNA) where: Base-Base interactions energy: -387.930 where: short stacking energy: -145.805 Base-Backbone interact. energy: 0.539 local terms energy: -145.551684 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -40.662 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: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -518.386226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.386226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.055585 (E_RNA) where: Base-Base interactions energy: -381.337 where: short stacking energy: -145.134 Base-Backbone interact. energy: -0.258 local terms energy: -137.523610 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -502.927673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.927673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.150561 (E_RNA) where: Base-Base interactions energy: -364.848 where: short stacking energy: -133.794 Base-Backbone interact. energy: 0.638 local terms energy: -139.940317 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -502.284238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.284238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.639138 (E_RNA) where: Base-Base interactions energy: -374.239 where: short stacking energy: -132.814 Base-Backbone interact. energy: 1.133 local terms energy: -129.533571 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -41.383 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: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -610.030700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.030700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.044171 (E_RNA) where: Base-Base interactions energy: -445.523 where: short stacking energy: -171.959 Base-Backbone interact. energy: -0.002 local terms energy: -164.518606 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -51.755 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: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -605.341834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.341834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.474733 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.001 local terms energy: -163.317181 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -602.735670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.735670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.894541 (E_RNA) where: Base-Base interactions energy: -445.668 where: short stacking energy: -171.279 Base-Backbone interact. energy: -0.000 local terms energy: -157.225975 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -586.809624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.809624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.286202 (E_RNA) where: Base-Base interactions energy: -435.812 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.001 local terms energy: -151.843374 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -583.360170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.360170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.892963 (E_RNA) where: Base-Base interactions energy: -429.190 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.041 local terms energy: -154.661477 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -50.622 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: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -574.144027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.144027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.344467 (E_RNA) where: Base-Base interactions energy: -424.886 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.620 local terms energy: -148.838474 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -47.943 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: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -526.073765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.073765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.298825 (E_RNA) where: Base-Base interactions energy: -395.909 where: short stacking energy: -153.116 Base-Backbone interact. energy: 4.147 local terms energy: -135.537317 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -500.170737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.170737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.392411 (E_RNA) where: Base-Base interactions energy: -366.640 where: short stacking energy: -139.466 Base-Backbone interact. energy: -0.176 local terms energy: -134.576148 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -506.346365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.346365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.843486 (E_RNA) where: Base-Base interactions energy: -371.081 where: short stacking energy: -134.978 Base-Backbone interact. energy: 1.054 local terms energy: -139.816771 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -41.081 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: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -499.692489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.692489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.454042 (E_RNA) where: Base-Base interactions energy: -374.338 where: short stacking energy: -133.403 Base-Backbone interact. energy: 0.166 local terms energy: -126.735286 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -607.791032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.791032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.941429 (E_RNA) where: Base-Base interactions energy: -434.552 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.001 local terms energy: -173.388831 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -51.060 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: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -606.848390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.848390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.180999 (E_RNA) where: Base-Base interactions energy: -440.863 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.244 local terms energy: -166.073709 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -51.920 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: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -606.749754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.749754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.059660 (E_RNA) where: Base-Base interactions energy: -442.761 where: short stacking energy: -172.116 Base-Backbone interact. energy: -0.001 local terms energy: -165.015586 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -591.641404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.641404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.009706 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.000 local terms energy: -160.930868 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -49.405 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: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -576.982606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.982606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.460802 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.001 local terms energy: -147.825193 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -49.698 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: 97 Temperature: 1.150000 Total energy: -575.249991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.249991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.406523 (E_RNA) where: Base-Base interactions energy: -424.943 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.061 local terms energy: -150.402681 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -538.311659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.311659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.107041 (E_RNA) where: Base-Base interactions energy: -397.107 where: short stacking energy: -146.096 Base-Backbone interact. energy: 0.207 local terms energy: -142.207061 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -524.789550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.789550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.367379 (E_RNA) where: Base-Base interactions energy: -389.398 where: short stacking energy: -144.184 Base-Backbone interact. energy: 1.664 local terms energy: -137.633019 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -508.463522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.463522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.145699 (E_RNA) where: Base-Base interactions energy: -374.902 where: short stacking energy: -139.788 Base-Backbone interact. energy: 0.940 local terms energy: -135.183235 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -40.754 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: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -478.194270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.194270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.490981 (E_RNA) where: Base-Base interactions energy: -355.890 where: short stacking energy: -128.512 Base-Backbone interact. energy: 0.833 local terms energy: -126.434064 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -32.858 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -610.036274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.036274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.415960 (E_RNA) where: Base-Base interactions energy: -447.436 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.001 local terms energy: -162.978871 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -52.890 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -597.451399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.451399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.693163 (E_RNA) where: Base-Base interactions energy: -443.612 where: short stacking energy: -172.104 Base-Backbone interact. energy: -0.003 local terms energy: -154.078195 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -50.397 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: 98 Temperature: 1.000000 Total energy: -590.194097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.194097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.960800 (E_RNA) where: Base-Base interactions energy: -436.014 where: short stacking energy: -171.358 Base-Backbone interact. energy: -0.002 local terms energy: -154.944228 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -50.415 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: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -590.431765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.431765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.844962 (E_RNA) where: Base-Base interactions energy: -432.525 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.014 local terms energy: -158.305275 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -584.511074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.511074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.666098 (E_RNA) where: Base-Base interactions energy: -430.151 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.239 local terms energy: -154.276243 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -567.051660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.051660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.458817 (E_RNA) where: Base-Base interactions energy: -418.506 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.522 local terms energy: -150.861962 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.431 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -528.680304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.680304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.221994 (E_RNA) where: Base-Base interactions energy: -383.786 where: short stacking energy: -139.237 Base-Backbone interact. energy: 2.560 local terms energy: -147.995826 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -525.407955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.407955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.965241 (E_RNA) where: Base-Base interactions energy: -388.296 where: short stacking energy: -139.298 Base-Backbone interact. energy: 0.296 local terms energy: -139.965552 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -490.541463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.541463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.225374 (E_RNA) where: Base-Base interactions energy: -360.464 where: short stacking energy: -138.497 Base-Backbone interact. energy: -0.534 local terms energy: -131.227519 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -501.072529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.072529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.333728 (E_RNA) where: Base-Base interactions energy: -374.085 where: short stacking energy: -138.925 Base-Backbone interact. energy: -0.546 local terms energy: -127.702176 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -611.715560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.715560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.816113 (E_RNA) where: Base-Base interactions energy: -440.475 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.000 local terms energy: -171.340816 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -50.170 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: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -611.271311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.271311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.396196 (E_RNA) where: Base-Base interactions energy: -440.167 where: short stacking energy: -171.532 Base-Backbone interact. energy: -0.003 local terms energy: -171.226646 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.432 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: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -587.585437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.585437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.814052 (E_RNA) where: Base-Base interactions energy: -437.872 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.239 local terms energy: -149.958292 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -589.781913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.781913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.041394 (E_RNA) where: Base-Base interactions energy: -429.172 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.003 local terms energy: -160.866322 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -586.277456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.277456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.524694 (E_RNA) where: Base-Base interactions energy: -434.826 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.001 local terms energy: -151.697738 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -47.712 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: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -549.615582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.615582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.997082 (E_RNA) where: Base-Base interactions energy: -405.059 where: short stacking energy: -154.339 Base-Backbone interact. energy: 0.852 local terms energy: -145.789808 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -548.288819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.288819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.851365 (E_RNA) where: Base-Base interactions energy: -405.191 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.863 local terms energy: -145.186984 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.389 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -526.836288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.836288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.384831 (E_RNA) where: Base-Base interactions energy: -388.659 where: short stacking energy: -150.428 Base-Backbone interact. energy: 1.956 local terms energy: -140.681737 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -492.380541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.380541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.576112 (E_RNA) where: Base-Base interactions energy: -368.548 where: short stacking energy: -134.061 Base-Backbone interact. energy: 0.342 local terms energy: -125.369318 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -500.710091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.710091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.057073 (E_RNA) where: Base-Base interactions energy: -366.799 where: short stacking energy: -134.508 Base-Backbone interact. energy: 0.834 local terms energy: -135.091615 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -43.096 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: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -619.098865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.098865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.294194 (E_RNA) where: Base-Base interactions energy: -446.475 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.000 local terms energy: -172.819050 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -601.231251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.231251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.493280 (E_RNA) where: Base-Base interactions energy: -439.629 where: short stacking energy: -174.805 Base-Backbone interact. energy: -0.013 local terms energy: -161.851702 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -588.676544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.676544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.085842 (E_RNA) where: Base-Base interactions energy: -434.632 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.002 local terms energy: -155.233790 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -581.943466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.943466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.075957 (E_RNA) where: Base-Base interactions energy: -425.298 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.002 local terms energy: -156.776931 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -49.680 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: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -590.861940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.861940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.050905 (E_RNA) where: Base-Base interactions energy: -439.200 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.044 local terms energy: -151.812058 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -539.055444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.055444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.258911 (E_RNA) where: Base-Base interactions energy: -393.632 where: short stacking energy: -147.459 Base-Backbone interact. energy: -0.134 local terms energy: -145.492395 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -40.078 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: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -552.447686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.447686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.592052 (E_RNA) where: Base-Base interactions energy: -411.608 where: short stacking energy: -152.812 Base-Backbone interact. energy: -1.120 local terms energy: -139.981047 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -541.397266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.397266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.777656 (E_RNA) where: Base-Base interactions energy: -400.474 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.675 local terms energy: -140.629483 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -511.754036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.754036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.141858 (E_RNA) where: Base-Base interactions energy: -377.378 where: short stacking energy: -135.346 Base-Backbone interact. energy: 0.627 local terms energy: -135.390746 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -490.153279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.153279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.236379 (E_RNA) where: Base-Base interactions energy: -370.295 where: short stacking energy: -137.269 Base-Backbone interact. energy: 0.137 local terms energy: -121.078050 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -616.380470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.380470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.496965 (E_RNA) where: Base-Base interactions energy: -447.415 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.000 local terms energy: -169.082281 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -50.071 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: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -605.874294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.874294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.296562 (E_RNA) where: Base-Base interactions energy: -445.550 where: short stacking energy: -176.038 Base-Backbone interact. energy: -0.000 local terms energy: -161.161608 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -594.628819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.628819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.864898 (E_RNA) where: Base-Base interactions energy: -439.099 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.001 local terms energy: -155.765271 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -589.068175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.068175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.473941 (E_RNA) where: Base-Base interactions energy: -435.920 where: short stacking energy: -172.655 Base-Backbone interact. energy: -0.126 local terms energy: -153.427824 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -576.137642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.137642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.325315 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.000 local terms energy: -151.848962 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -546.740982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.740982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.297748 (E_RNA) where: Base-Base interactions energy: -409.839 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.481 local terms energy: -137.486143 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -533.030598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.030598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.597691 (E_RNA) where: Base-Base interactions energy: -386.777 where: short stacking energy: -136.813 Base-Backbone interact. energy: -0.710 local terms energy: -146.110966 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -513.506285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.506285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.376948 (E_RNA) where: Base-Base interactions energy: -382.417 where: short stacking energy: -135.004 Base-Backbone interact. energy: -0.441 local terms energy: -134.518400 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -500.653766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.653766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.647447 (E_RNA) where: Base-Base interactions energy: -362.544 where: short stacking energy: -139.079 Base-Backbone interact. energy: -0.433 local terms energy: -139.670942 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -503.836777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.836777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.664468 (E_RNA) where: Base-Base interactions energy: -367.826 where: short stacking energy: -134.799 Base-Backbone interact. energy: 2.587 local terms energy: -139.425371 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -38.728 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: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -611.958874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.958874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.261019 (E_RNA) where: Base-Base interactions energy: -446.033 where: short stacking energy: -175.573 Base-Backbone interact. energy: -0.001 local terms energy: -166.227227 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -594.020075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.020075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.308178 (E_RNA) where: Base-Base interactions energy: -438.733 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.003 local terms energy: -155.572111 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -595.588380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.588380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.920453 (E_RNA) where: Base-Base interactions energy: -441.965 where: short stacking energy: -170.605 Base-Backbone interact. energy: -0.002 local terms energy: -153.952660 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -590.792772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.792772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.905440 (E_RNA) where: Base-Base interactions energy: -435.546 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.241 local terms energy: -155.118184 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -48.331 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: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -585.287003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.287003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.638636 (E_RNA) where: Base-Base interactions energy: -424.099 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.001 local terms energy: -161.539249 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -48.593 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: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -565.948572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.948572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.596101 (E_RNA) where: Base-Base interactions energy: -417.170 where: short stacking energy: -156.253 Base-Backbone interact. energy: -0.416 local terms energy: -149.478905 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -527.151252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.151252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.565667 (E_RNA) where: Base-Base interactions energy: -393.221 where: short stacking energy: -147.022 Base-Backbone interact. energy: 0.562 local terms energy: -134.906618 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -524.223550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.223550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.622409 (E_RNA) where: Base-Base interactions energy: -395.689 where: short stacking energy: -147.006 Base-Backbone interact. energy: 0.990 local terms energy: -129.923464 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -38.138 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: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -513.337301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.337301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.000353 (E_RNA) where: Base-Base interactions energy: -388.712 where: short stacking energy: -146.380 Base-Backbone interact. energy: 2.323 local terms energy: -127.612271 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -477.741706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.741706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.954601 (E_RNA) where: Base-Base interactions energy: -367.642 where: short stacking energy: -141.903 Base-Backbone interact. energy: -0.878 local terms energy: -111.435426 where: bonds (distance) C4'-P energy: -8.960 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -614.212302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.212302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.504634 (E_RNA) where: Base-Base interactions energy: -443.331 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.001 local terms energy: -171.172658 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -600.257370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.257370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.549785 (E_RNA) where: Base-Base interactions energy: -437.176 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.242 local terms energy: -163.132182 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -593.169660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.169660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.415581 (E_RNA) where: Base-Base interactions energy: -443.734 where: short stacking energy: -173.672 Base-Backbone interact. energy: -0.001 local terms energy: -149.680644 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -592.715936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.715936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.020964 (E_RNA) where: Base-Base interactions energy: -430.041 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.009 local terms energy: -162.971494 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -49.679 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: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -584.606084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.606084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.896070 (E_RNA) where: Base-Base interactions energy: -433.352 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.041 local terms energy: -151.502792 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -46.781 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: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -544.449144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.449144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.000251 (E_RNA) where: Base-Base interactions energy: -405.930 where: short stacking energy: -151.026 Base-Backbone interact. energy: 0.478 local terms energy: -139.619310 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -525.227332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.227332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.565243 (E_RNA) where: Base-Base interactions energy: -389.413 where: short stacking energy: -142.437 Base-Backbone interact. energy: -1.201 local terms energy: -134.951076 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -497.269233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.269233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.734127 (E_RNA) where: Base-Base interactions energy: -369.302 where: short stacking energy: -141.568 Base-Backbone interact. energy: 0.058 local terms energy: -131.490067 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -39.206 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: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -511.749485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.749485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.955077 (E_RNA) where: Base-Base interactions energy: -383.524 where: short stacking energy: -138.819 Base-Backbone interact. energy: 0.272 local terms energy: -128.702774 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -40.363 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: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -477.184353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.184353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.732404 (E_RNA) where: Base-Base interactions energy: -346.831 where: short stacking energy: -121.519 Base-Backbone interact. energy: 0.557 local terms energy: -132.458621 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -606.753103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.753103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.976367 (E_RNA) where: Base-Base interactions energy: -441.466 where: short stacking energy: -169.278 Base-Backbone interact. energy: -0.001 local terms energy: -165.509285 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -50.088 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: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -607.326369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.326369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.465870 (E_RNA) where: Base-Base interactions energy: -443.118 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.000 local terms energy: -164.400105 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -594.074337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.074337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.380819 (E_RNA) where: Base-Base interactions energy: -443.130 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.001 local terms energy: -151.250042 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -582.829029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.829029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.526324 (E_RNA) where: Base-Base interactions energy: -427.190 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.001 local terms energy: -156.335257 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -48.114 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: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -584.970753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.970753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.149023 (E_RNA) where: Base-Base interactions energy: -430.584 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.042 local terms energy: -154.522973 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -48.845 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: 104 Temperature: 1.150000 Total energy: -546.516220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.516220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.017898 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -157.932 Base-Backbone interact. energy: 0.232 local terms energy: -138.146622 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -43.461 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: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -527.761212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.761212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.149119 (E_RNA) where: Base-Base interactions energy: -389.919 where: short stacking energy: -147.012 Base-Backbone interact. energy: -0.351 local terms energy: -137.879235 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -40.384 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: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -522.356824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.356824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.937644 (E_RNA) where: Base-Base interactions energy: -383.735 where: short stacking energy: -148.826 Base-Backbone interact. energy: -0.359 local terms energy: -138.843157 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -512.627911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.627911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.109956 (E_RNA) where: Base-Base interactions energy: -375.279 where: short stacking energy: -133.737 Base-Backbone interact. energy: 0.250 local terms energy: -138.080768 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -41.118 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: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -478.612222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.612222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.173760 (E_RNA) where: Base-Base interactions energy: -357.355 where: short stacking energy: -129.951 Base-Backbone interact. energy: 0.304 local terms energy: -124.122532 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -613.136020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.136020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.176185 (E_RNA) where: Base-Base interactions energy: -448.265 where: short stacking energy: -172.711 Base-Backbone interact. energy: -0.000 local terms energy: -164.910851 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -50.913 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: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -608.735082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.735082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.083363 (E_RNA) where: Base-Base interactions energy: -439.135 where: short stacking energy: -169.644 Base-Backbone interact. energy: -0.000 local terms energy: -169.947634 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -599.130995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.130995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.543690 (E_RNA) where: Base-Base interactions energy: -435.595 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.000 local terms energy: -164.268810 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -599.737856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.737856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.043948 (E_RNA) where: Base-Base interactions energy: -442.457 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.042 local terms energy: -157.545255 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -586.231004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.231004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.634062 (E_RNA) where: Base-Base interactions energy: -432.167 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.006 local terms energy: -154.461703 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -47.773 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: 105 Temperature: 1.150000 Total energy: -560.173503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.173503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.704916 (E_RNA) where: Base-Base interactions energy: -411.515 where: short stacking energy: -157.592 Base-Backbone interact. energy: 1.102 local terms energy: -150.292143 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -535.174506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.174506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.534673 (E_RNA) where: Base-Base interactions energy: -399.233 where: short stacking energy: -148.995 Base-Backbone interact. energy: -0.260 local terms energy: -136.041227 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -42.031 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: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -511.517663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.517663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.052669 (E_RNA) where: Base-Base interactions energy: -369.299 where: short stacking energy: -136.540 Base-Backbone interact. energy: 0.382 local terms energy: -143.135799 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -497.177999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.177999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.484312 (E_RNA) where: Base-Base interactions energy: -371.669 where: short stacking energy: -139.515 Base-Backbone interact. energy: -0.534 local terms energy: -130.281457 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -464.061039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.061039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.293307 (E_RNA) where: Base-Base interactions energy: -358.904 where: short stacking energy: -139.642 Base-Backbone interact. energy: 0.694 local terms energy: -108.083629 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 2.232 (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: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -617.864573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.864573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.118215 (E_RNA) where: Base-Base interactions energy: -445.494 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.002 local terms energy: -172.622043 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -53.245 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -600.059546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.059546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.334399 (E_RNA) where: Base-Base interactions energy: -439.105 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.123 local terms energy: -161.106123 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -604.780241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.780241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.987008 (E_RNA) where: Base-Base interactions energy: -446.433 where: short stacking energy: -173.949 Base-Backbone interact. energy: -0.006 local terms energy: -158.751864 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -602.741137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.741137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.068512 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.001 local terms energy: -169.701234 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -577.527055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.527055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.011602 (E_RNA) where: Base-Base interactions energy: -432.825 where: short stacking energy: -164.011 Base-Backbone interact. energy: -0.468 local terms energy: -144.718537 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -570.360779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.360779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.508294 (E_RNA) where: Base-Base interactions energy: -423.783 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.012 local terms energy: -146.713330 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -510.957493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.957493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.792129 (E_RNA) where: Base-Base interactions energy: -376.300 where: short stacking energy: -140.875 Base-Backbone interact. energy: 0.678 local terms energy: -140.170825 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -527.465738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.465738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.815532 (E_RNA) where: Base-Base interactions energy: -389.354 where: short stacking energy: -140.419 Base-Backbone interact. energy: -0.102 local terms energy: -138.359096 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -39.823 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: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -474.590614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.590614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.508555 (E_RNA) where: Base-Base interactions energy: -372.010 where: short stacking energy: -145.628 Base-Backbone interact. energy: -0.787 local terms energy: -104.711295 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -6.086 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -35.481 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: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -490.603921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.603921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.460801 (E_RNA) where: Base-Base interactions energy: -364.595 where: short stacking energy: -135.247 Base-Backbone interact. energy: -0.610 local terms energy: -126.255771 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -606.046733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.046733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.358204 (E_RNA) where: Base-Base interactions energy: -441.950 where: short stacking energy: -172.297 Base-Backbone interact. energy: -0.001 local terms energy: -164.406879 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -601.159849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.159849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.253990 (E_RNA) where: Base-Base interactions energy: -438.260 where: short stacking energy: -172.659 Base-Backbone interact. energy: -0.004 local terms energy: -163.086494 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -594.731625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.731625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.187495 (E_RNA) where: Base-Base interactions energy: -433.176 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.001 local terms energy: -162.011242 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -574.659343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.659343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.762766 (E_RNA) where: Base-Base interactions energy: -432.678 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.455 local terms energy: -141.629174 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -45.033 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: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -583.194172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.194172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.406001 (E_RNA) where: Base-Base interactions energy: -429.143 where: short stacking energy: -160.763 Base-Backbone interact. energy: -0.001 local terms energy: -154.261334 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -571.547021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.547021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.686323 (E_RNA) where: Base-Base interactions energy: -430.029 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.001 local terms energy: -141.656891 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -48.897 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: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -529.971013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.971013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.651103 (E_RNA) where: Base-Base interactions energy: -388.990 where: short stacking energy: -142.830 Base-Backbone interact. energy: -0.396 local terms energy: -141.265503 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -488.498469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.498469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.015336 (E_RNA) where: Base-Base interactions energy: -375.309 where: short stacking energy: -139.335 Base-Backbone interact. energy: 1.228 local terms energy: -119.935107 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -487.676380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.676380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.593654 (E_RNA) where: Base-Base interactions energy: -369.646 where: short stacking energy: -134.397 Base-Backbone interact. energy: -0.783 local terms energy: -121.164264 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -498.399534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.399534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.046250 (E_RNA) where: Base-Base interactions energy: -367.552 where: short stacking energy: -138.636 Base-Backbone interact. energy: -0.635 local terms energy: -132.858721 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -607.119233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.119233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.200074 (E_RNA) where: Base-Base interactions energy: -440.292 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.000 local terms energy: -167.662847 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -600.606756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.606756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.770194 (E_RNA) where: Base-Base interactions energy: -440.198 where: short stacking energy: -171.091 Base-Backbone interact. energy: -0.001 local terms energy: -160.807451 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -595.047820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.047820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.161156 (E_RNA) where: Base-Base interactions energy: -434.768 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.004 local terms energy: -160.389301 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -572.187045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.187045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.367034 (E_RNA) where: Base-Base interactions energy: -420.450 where: short stacking energy: -157.097 Base-Backbone interact. energy: -1.248 local terms energy: -150.668552 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -583.095508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.095508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.327980 (E_RNA) where: Base-Base interactions energy: -436.392 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.001 local terms energy: -146.935372 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -571.855926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.855926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.289300 (E_RNA) where: Base-Base interactions energy: -430.140 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.021 local terms energy: -142.128599 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -46.304 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: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -538.584692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.584692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.262028 (E_RNA) where: Base-Base interactions energy: -400.688 where: short stacking energy: -154.149 Base-Backbone interact. energy: 4.065 local terms energy: -142.639576 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -41.663 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: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -482.371805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.371805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.125106 (E_RNA) where: Base-Base interactions energy: -359.494 where: short stacking energy: -132.699 Base-Backbone interact. energy: 2.550 local terms energy: -127.181280 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -512.539507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.539507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.529839 (E_RNA) where: Base-Base interactions energy: -384.706 where: short stacking energy: -143.575 Base-Backbone interact. energy: -0.851 local terms energy: -130.972618 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 3.990 (S_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: 108 Temperature: 1.350000 Total energy: -487.133399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.133399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.073004 (E_RNA) where: Base-Base interactions energy: -364.052 where: short stacking energy: -132.169 Base-Backbone interact. energy: -0.031 local terms energy: -124.990533 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -606.592631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.592631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.873484 (E_RNA) where: Base-Base interactions energy: -441.117 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.000 local terms energy: -165.756070 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -52.049 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: 109 Temperature: 0.950000 Total energy: -609.525584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.525584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.705576 (E_RNA) where: Base-Base interactions energy: -447.444 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.000 local terms energy: -162.261341 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -48.787 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: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -596.885901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.885901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.072727 (E_RNA) where: Base-Base interactions energy: -438.716 where: short stacking energy: -172.010 Base-Backbone interact. energy: -0.000 local terms energy: -158.356692 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -48.211 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: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -602.012832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.012832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.190899 (E_RNA) where: Base-Base interactions energy: -442.900 where: short stacking energy: -173.157 Base-Backbone interact. energy: -0.396 local terms energy: -158.895215 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -50.759 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: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -568.748668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.748668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.958654 (E_RNA) where: Base-Base interactions energy: -422.540 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.869 local terms energy: -145.549119 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -47.320 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: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -580.500511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.500511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.926180 (E_RNA) where: Base-Base interactions energy: -421.188 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.002 local terms energy: -159.736844 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -49.271 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: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -525.460163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.460163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.784899 (E_RNA) where: Base-Base interactions energy: -395.532 where: short stacking energy: -150.578 Base-Backbone interact. energy: -0.437 local terms energy: -129.815859 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -504.820204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.820204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.624689 (E_RNA) where: Base-Base interactions energy: -369.079 where: short stacking energy: -139.357 Base-Backbone interact. energy: 2.139 local terms energy: -138.684977 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -485.482301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.482301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.241217 (E_RNA) where: Base-Base interactions energy: -360.874 where: short stacking energy: -138.500 Base-Backbone interact. energy: -0.328 local terms energy: -128.038909 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -498.209774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.209774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.846093 (E_RNA) where: Base-Base interactions energy: -372.625 where: short stacking energy: -145.684 Base-Backbone interact. energy: 0.436 local terms energy: -127.656337 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -605.875379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.875379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.066027 (E_RNA) where: Base-Base interactions energy: -439.175 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.000 local terms energy: -166.890942 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -608.973483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.973483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.205616 (E_RNA) where: Base-Base interactions energy: -435.992 where: short stacking energy: -174.386 Base-Backbone interact. energy: -0.015 local terms energy: -173.197923 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -48.968 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: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -595.878336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.878336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.092406 (E_RNA) where: Base-Base interactions energy: -439.521 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.001 local terms energy: -156.570853 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -49.660 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: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -583.992251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.992251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.345409 (E_RNA) where: Base-Base interactions energy: -433.309 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.042 local terms energy: -151.293009 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -564.459770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.459770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.969506 (E_RNA) where: Base-Base interactions energy: -421.130 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.824 local terms energy: -143.014980 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -43.107 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: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -584.649735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.649735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.816043 (E_RNA) where: Base-Base interactions energy: -431.387 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.001 local terms energy: -153.428453 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -50.741 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: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -529.604893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.604893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.831048 (E_RNA) where: Base-Base interactions energy: -396.594 where: short stacking energy: -149.416 Base-Backbone interact. energy: 3.017 local terms energy: -136.254312 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -39.124 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: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -502.800058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.800058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.871455 (E_RNA) where: Base-Base interactions energy: -374.460 where: short stacking energy: -140.561 Base-Backbone interact. energy: 0.301 local terms energy: -132.712779 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -499.336090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.336090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.276638 (E_RNA) where: Base-Base interactions energy: -361.495 where: short stacking energy: -129.815 Base-Backbone interact. energy: 2.097 local terms energy: -140.878942 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -35.350 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: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -473.411585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.411585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.564814 (E_RNA) where: Base-Base interactions energy: -366.157 where: short stacking energy: -132.161 Base-Backbone interact. energy: -0.636 local terms energy: -111.772206 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -605.251675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.251675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.303591 (E_RNA) where: Base-Base interactions energy: -445.898 where: short stacking energy: -173.730 Base-Backbone interact. energy: -0.001 local terms energy: -161.543275 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -599.247784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.247784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.765491 (E_RNA) where: Base-Base interactions energy: -441.212 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.006 local terms energy: -158.547553 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -588.948348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.948348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.189773 (E_RNA) where: Base-Base interactions energy: -433.358 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.001 local terms energy: -155.831526 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -578.795604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.795604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.008153 (E_RNA) where: Base-Base interactions energy: -419.862 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.000 local terms energy: -159.145984 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -558.948418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.948418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.125869 (E_RNA) where: Base-Base interactions energy: -413.568 where: short stacking energy: -154.507 Base-Backbone interact. energy: -0.902 local terms energy: -144.656145 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -581.604874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.604874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.876455 (E_RNA) where: Base-Base interactions energy: -429.704 where: short stacking energy: -171.851 Base-Backbone interact. energy: -0.008 local terms energy: -152.391996 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -510.064081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.064081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.447180 (E_RNA) where: Base-Base interactions energy: -373.919 where: short stacking energy: -144.395 Base-Backbone interact. energy: 1.547 local terms energy: -140.074934 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -520.561252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.561252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.374379 (E_RNA) where: Base-Base interactions energy: -375.328 where: short stacking energy: -139.904 Base-Backbone interact. energy: 1.186 local terms energy: -151.640577 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.408 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -490.027638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.027638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.183441 (E_RNA) where: Base-Base interactions energy: -360.460 where: short stacking energy: -128.168 Base-Backbone interact. energy: -1.340 local terms energy: -131.383752 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -472.516331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.516331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.811343 (E_RNA) where: Base-Base interactions energy: -366.499 where: short stacking energy: -139.871 Base-Backbone interact. energy: 3.020 local terms energy: -112.332383 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 3.295 (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: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -612.606488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.606488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.826153 (E_RNA) where: Base-Base interactions energy: -443.965 where: short stacking energy: -174.501 Base-Backbone interact. energy: -0.002 local terms energy: -168.858593 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -51.547 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: 112 Temperature: 0.950000 Total energy: -598.615308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.615308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.892185 (E_RNA) where: Base-Base interactions energy: -438.940 where: short stacking energy: -168.437 Base-Backbone interact. energy: 0.049 local terms energy: -162.632968 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.632 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -604.349153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.349153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.579178 (E_RNA) where: Base-Base interactions energy: -447.570 where: short stacking energy: -173.077 Base-Backbone interact. energy: -0.002 local terms energy: -157.006916 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -52.779 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: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -597.020714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.020714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.125655 (E_RNA) where: Base-Base interactions energy: -434.944 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.001 local terms energy: -162.180160 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.068 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: 112 Temperature: 1.100000 Total energy: -588.744544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.744544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.906383 (E_RNA) where: Base-Base interactions energy: -435.461 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.001 local terms energy: -153.444404 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -49.893 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: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -554.337502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.337502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.340174 (E_RNA) where: Base-Base interactions energy: -412.158 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.126 local terms energy: -143.055635 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -41.499 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: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -521.558543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.558543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.061213 (E_RNA) where: Base-Base interactions energy: -382.239 where: short stacking energy: -140.084 Base-Backbone interact. energy: -1.190 local terms energy: -139.454874 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -507.525424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.525424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.675809 (E_RNA) where: Base-Base interactions energy: -374.751 where: short stacking energy: -134.918 Base-Backbone interact. energy: -0.244 local terms energy: -134.680725 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -507.275613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.275613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.298997 (E_RNA) where: Base-Base interactions energy: -378.621 where: short stacking energy: -145.310 Base-Backbone interact. energy: -0.631 local terms energy: -130.046946 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -462.920693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.920693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.870139 (E_RNA) where: Base-Base interactions energy: -359.109 where: short stacking energy: -134.679 Base-Backbone interact. energy: 2.145 local terms energy: -109.906261 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -612.019613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.019613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.184056 (E_RNA) where: Base-Base interactions energy: -448.151 where: short stacking energy: -173.968 Base-Backbone interact. energy: -0.005 local terms energy: -164.027480 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -608.386647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.386647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.493295 (E_RNA) where: Base-Base interactions energy: -441.812 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.000 local terms energy: -166.681143 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -51.495 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: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -608.876435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.876435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.030910 (E_RNA) where: Base-Base interactions energy: -440.504 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.001 local terms energy: -168.526114 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -52.772 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: 113 Temperature: 1.050000 Total energy: -590.076456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.076456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.238781 (E_RNA) where: Base-Base interactions energy: -435.848 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.041 local terms energy: -154.609915 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -576.463505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.463505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.524815 (E_RNA) where: Base-Base interactions energy: -426.015 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.001 local terms energy: -150.509011 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -48.933 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: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -567.152005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.152005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.464549 (E_RNA) where: Base-Base interactions energy: -415.218 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.292 local terms energy: -151.954983 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -44.115 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: 113 Temperature: 1.200000 Total energy: -504.559293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.559293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.490203 (E_RNA) where: Base-Base interactions energy: -362.247 where: short stacking energy: -132.096 Base-Backbone interact. energy: -0.619 local terms energy: -148.297069 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -517.265135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.265135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.306079 (E_RNA) where: Base-Base interactions energy: -380.453 where: short stacking energy: -141.504 Base-Backbone interact. energy: -1.745 local terms energy: -136.107544 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -499.497339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.497339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.370707 (E_RNA) where: Base-Base interactions energy: -369.728 where: short stacking energy: -136.390 Base-Backbone interact. energy: -0.646 local terms energy: -129.997426 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -39.431 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: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -454.668329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.668329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.952182 (E_RNA) where: Base-Base interactions energy: -345.160 where: short stacking energy: -125.443 Base-Backbone interact. energy: 0.546 local terms energy: -116.337505 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -603.432744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.432744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.570474 (E_RNA) where: Base-Base interactions energy: -440.958 where: short stacking energy: -169.474 Base-Backbone interact. energy: -0.002 local terms energy: -162.610550 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -47.768 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: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -599.356198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.356198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.596908 (E_RNA) where: Base-Base interactions energy: -434.360 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.003 local terms energy: -165.234242 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -603.201301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.201301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.301290 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.001 local terms energy: -170.761771 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -586.421174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.421174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.714631 (E_RNA) where: Base-Base interactions energy: -427.934 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.000 local terms energy: -159.292078 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -583.687256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.687256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.785461 (E_RNA) where: Base-Base interactions energy: -428.441 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.042 local terms energy: -155.302261 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -49.027 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: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -565.127934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.127934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.833521 (E_RNA) where: Base-Base interactions energy: -415.609 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.395 local terms energy: -149.829646 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -45.013 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: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -528.759608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.759608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.558574 (E_RNA) where: Base-Base interactions energy: -393.467 where: short stacking energy: -147.776 Base-Backbone interact. energy: 1.009 local terms energy: -138.100038 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -494.291218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.291218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.079697 (E_RNA) where: Base-Base interactions energy: -369.113 where: short stacking energy: -131.193 Base-Backbone interact. energy: -0.518 local terms energy: -129.448602 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -444.170459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.170459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.264490 (E_RNA) where: Base-Base interactions energy: -339.098 where: short stacking energy: -125.017 Base-Backbone interact. energy: -0.164 local terms energy: -111.002700 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -493.962751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.962751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.837920 (E_RNA) where: Base-Base interactions energy: -378.056 where: short stacking energy: -143.580 Base-Backbone interact. energy: 5.275 local terms energy: -122.056606 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -611.393001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.393001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.573529 (E_RNA) where: Base-Base interactions energy: -441.729 where: short stacking energy: -171.957 Base-Backbone interact. energy: -0.001 local terms energy: -169.843268 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -48.790 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: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -599.297056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.297056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.470922 (E_RNA) where: Base-Base interactions energy: -440.221 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.004 local terms energy: -159.246065 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -49.401 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: 115 Temperature: 1.000000 Total energy: -595.549687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.549687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.699621 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.123 local terms energy: -159.123058 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -591.100921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.100921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.228994 (E_RNA) where: Base-Base interactions energy: -441.774 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.001 local terms energy: -149.453510 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -48.441 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: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -590.322379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.322379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.465406 (E_RNA) where: Base-Base interactions energy: -437.036 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.150 local terms energy: -153.278849 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -50.289 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: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -534.785773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.785773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.067515 (E_RNA) where: Base-Base interactions energy: -394.832 where: short stacking energy: -152.585 Base-Backbone interact. energy: -0.534 local terms energy: -139.701343 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -38.617 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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -553.276820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.276820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.640812 (E_RNA) where: Base-Base interactions energy: -409.225 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.194 local terms energy: -144.236226 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -467.692694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.692694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.642233 (E_RNA) where: Base-Base interactions energy: -348.210 where: short stacking energy: -130.126 Base-Backbone interact. energy: -0.004 local terms energy: -123.427780 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -495.657922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.657922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.314017 (E_RNA) where: Base-Base interactions energy: -366.363 where: short stacking energy: -143.167 Base-Backbone interact. energy: 2.085 local terms energy: -133.035894 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -484.457909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.457909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.092318 (E_RNA) where: Base-Base interactions energy: -366.449 where: short stacking energy: -132.352 Base-Backbone interact. energy: 1.934 local terms energy: -120.577394 where: bonds (distance) C4'-P energy: -6.266 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -602.804986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.804986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.002717 (E_RNA) where: Base-Base interactions energy: -442.669 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.006 local terms energy: -160.327929 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -606.568744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.568744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.965455 (E_RNA) where: Base-Base interactions energy: -436.861 where: short stacking energy: -171.880 Base-Backbone interact. energy: -0.024 local terms energy: -170.080579 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -600.204959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.204959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.299182 (E_RNA) where: Base-Base interactions energy: -445.110 where: short stacking energy: -174.867 Base-Backbone interact. energy: -0.004 local terms energy: -155.185245 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -49.305 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: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -586.474291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.474291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.717002 (E_RNA) where: Base-Base interactions energy: -425.274 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.138 local terms energy: -161.304807 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -51.181 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: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -582.362079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.362079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.519133 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.006 local terms energy: -155.078192 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -537.636097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.636097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.750641 (E_RNA) where: Base-Base interactions energy: -400.276 where: short stacking energy: -146.863 Base-Backbone interact. energy: 6.032 local terms energy: -143.506527 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -43.019 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: 116 Temperature: 1.200000 Total energy: -557.864373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.864373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.461640 (E_RNA) where: Base-Base interactions energy: -409.613 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.256 local terms energy: -148.592262 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -45.730 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: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -467.804283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.804283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.387201 (E_RNA) where: Base-Base interactions energy: -349.658 where: short stacking energy: -132.737 Base-Backbone interact. energy: 1.125 local terms energy: -120.853902 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -502.469230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.469230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.476514 (E_RNA) where: Base-Base interactions energy: -380.605 where: short stacking energy: -139.592 Base-Backbone interact. energy: 1.883 local terms energy: -124.754487 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -38.850 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: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -480.422951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.422951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.871509 (E_RNA) where: Base-Base interactions energy: -368.222 where: short stacking energy: -142.659 Base-Backbone interact. energy: -1.307 local terms energy: -116.342401 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -610.073862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.073862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.527776 (E_RNA) where: Base-Base interactions energy: -448.001 where: short stacking energy: -177.072 Base-Backbone interact. energy: -0.000 local terms energy: -162.526170 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -607.279512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.279512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.764633 (E_RNA) where: Base-Base interactions energy: -446.613 where: short stacking energy: -175.641 Base-Backbone interact. energy: -0.001 local terms energy: -161.150823 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -594.226896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.226896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.337677 (E_RNA) where: Base-Base interactions energy: -441.682 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.001 local terms energy: -152.654765 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -48.144 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: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -591.899465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.899465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.315962 (E_RNA) where: Base-Base interactions energy: -431.855 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.006 local terms energy: -160.455284 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -51.894 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: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -579.023348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.023348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.233823 (E_RNA) where: Base-Base interactions energy: -432.224 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.003 local terms energy: -147.007101 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -549.620005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.620005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.674791 (E_RNA) where: Base-Base interactions energy: -411.513 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.053 local terms energy: -138.108878 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -45.343 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: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -528.981355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.981355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.931269 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -151.770 Base-Backbone interact. energy: 1.236 local terms energy: -133.688342 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -491.301390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.301390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.338300 (E_RNA) where: Base-Base interactions energy: -358.928 where: short stacking energy: -132.268 Base-Backbone interact. energy: 1.577 local terms energy: -135.987622 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -464.293537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.293537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.948586 (E_RNA) where: Base-Base interactions energy: -348.553 where: short stacking energy: -130.401 Base-Backbone interact. energy: -0.002 local terms energy: -119.832652 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -470.497369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.497369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.434546 (E_RNA) where: Base-Base interactions energy: -360.863 where: short stacking energy: -129.499 Base-Backbone interact. energy: 0.104 local terms energy: -110.676346 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -616.997360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.997360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.137269 (E_RNA) where: Base-Base interactions energy: -444.947 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.240 local terms energy: -171.950719 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -52.138 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: 118 Temperature: 0.950000 Total energy: -608.762266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.762266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.783172 (E_RNA) where: Base-Base interactions energy: -447.070 where: short stacking energy: -172.536 Base-Backbone interact. energy: -0.137 local terms energy: -161.576596 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -601.554335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.554335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.168031 (E_RNA) where: Base-Base interactions energy: -428.421 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.002 local terms energy: -175.127042 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -581.670100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.670100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.961360 (E_RNA) where: Base-Base interactions energy: -437.962 where: short stacking energy: -171.327 Base-Backbone interact. energy: -0.007 local terms energy: -143.992325 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -582.262633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.262633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.538567 (E_RNA) where: Base-Base interactions energy: -432.653 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.003 local terms energy: -149.882741 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -559.254574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.254574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.734339 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -148.272 Base-Backbone interact. energy: -0.261 local terms energy: -153.841760 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -44.142 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: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -524.621352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.621352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.010898 (E_RNA) where: Base-Base interactions energy: -392.448 where: short stacking energy: -145.876 Base-Backbone interact. energy: 2.092 local terms energy: -134.655246 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -512.435219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.435219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.488900 (E_RNA) where: Base-Base interactions energy: -374.801 where: short stacking energy: -143.352 Base-Backbone interact. energy: -0.376 local terms energy: -138.312118 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -478.262264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.262264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.257799 (E_RNA) where: Base-Base interactions energy: -376.133 where: short stacking energy: -138.593 Base-Backbone interact. energy: -0.295 local terms energy: -103.830106 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -474.083260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.083260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.159462 (E_RNA) where: Base-Base interactions energy: -339.987 where: short stacking energy: -114.020 Base-Backbone interact. energy: -0.357 local terms energy: -136.815273 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 3.076 (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: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -609.509403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.509403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.921413 (E_RNA) where: Base-Base interactions energy: -443.431 where: short stacking energy: -174.387 Base-Backbone interact. energy: -0.699 local terms energy: -165.791437 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -596.910675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.910675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.270464 (E_RNA) where: Base-Base interactions energy: -433.362 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.012 local terms energy: -163.895633 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -47.362 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: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -588.100901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.100901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.260986 (E_RNA) where: Base-Base interactions energy: -436.614 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.001 local terms energy: -152.442199 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -590.259455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.259455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.710118 (E_RNA) where: Base-Base interactions energy: -435.016 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.000 local terms energy: -155.787676 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -566.229829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.229829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.431548 (E_RNA) where: Base-Base interactions energy: -420.549 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.001 local terms energy: -146.270642 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -564.668371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.668371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.174249 (E_RNA) where: Base-Base interactions energy: -419.264 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.089 local terms energy: -146.091517 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -531.226142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.226142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.702272 (E_RNA) where: Base-Base interactions energy: -392.901 where: short stacking energy: -149.547 Base-Backbone interact. energy: 0.333 local terms energy: -139.134236 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -510.111141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.111141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.346696 (E_RNA) where: Base-Base interactions energy: -381.863 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.771 local terms energy: -131.712034 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 4.236 (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: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -497.829309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.829309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.021830 (E_RNA) where: Base-Base interactions energy: -368.886 where: short stacking energy: -140.785 Base-Backbone interact. energy: 2.845 local terms energy: -133.980902 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -461.302197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.302197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.485123 (E_RNA) where: Base-Base interactions energy: -352.050 where: short stacking energy: -129.117 Base-Backbone interact. energy: 0.671 local terms energy: -114.105341 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -604.831871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.831871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.058883 (E_RNA) where: Base-Base interactions energy: -443.344 where: short stacking energy: -174.187 Base-Backbone interact. energy: -0.012 local terms energy: -161.702506 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -50.294 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: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -605.863851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.863851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.045747 (E_RNA) where: Base-Base interactions energy: -441.332 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.001 local terms energy: -164.713261 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -586.450188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.450188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.535726 (E_RNA) where: Base-Base interactions energy: -429.569 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.042 local terms energy: -156.925383 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.782 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: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -590.929867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.929867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.478030 (E_RNA) where: Base-Base interactions energy: -431.643 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.001 local terms energy: -162.185849 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.352 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -555.409102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.409102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.465262 (E_RNA) where: Base-Base interactions energy: -411.780 where: short stacking energy: -153.676 Base-Backbone interact. energy: -0.230 local terms energy: -143.455750 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -44.434 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: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -568.524033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.524033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.891428 (E_RNA) where: Base-Base interactions energy: -429.754 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.045 local terms energy: -139.608109 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -524.157365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.157365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.382924 (E_RNA) where: Base-Base interactions energy: -382.148 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.597 local terms energy: -142.770586 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -523.075401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.075401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.820149 (E_RNA) where: Base-Base interactions energy: -389.350 where: short stacking energy: -143.216 Base-Backbone interact. energy: 0.957 local terms energy: -136.426939 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -468.171493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.171493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.882038 (E_RNA) where: Base-Base interactions energy: -348.579 where: short stacking energy: -127.636 Base-Backbone interact. energy: 2.306 local terms energy: -127.276576 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -476.373863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.373863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.538237 (E_RNA) where: Base-Base interactions energy: -344.405 where: short stacking energy: -127.815 Base-Backbone interact. energy: -0.183 local terms energy: -132.950026 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -605.316013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.316013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.587913 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.003 local terms energy: -169.993533 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -50.248 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: 121 Temperature: 0.950000 Total energy: -601.767050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.767050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.183589 (E_RNA) where: Base-Base interactions energy: -443.207 where: short stacking energy: -174.063 Base-Backbone interact. energy: -0.002 local terms energy: -158.975111 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -608.115741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.115741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.221286 (E_RNA) where: Base-Base interactions energy: -440.136 where: short stacking energy: -173.127 Base-Backbone interact. energy: -0.001 local terms energy: -168.084757 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -51.428 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: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -583.757194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.757194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.274681 (E_RNA) where: Base-Base interactions energy: -432.414 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.004 local terms energy: -152.469934 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.517 (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: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -566.113867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.113867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.364477 (E_RNA) where: Base-Base interactions energy: -418.713 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.005 local terms energy: -148.074029 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -563.701692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.701692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.248408 (E_RNA) where: Base-Base interactions energy: -424.073 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.001 local terms energy: -140.174748 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -513.110322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.110322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.679070 (E_RNA) where: Base-Base interactions energy: -371.973 where: short stacking energy: -143.084 Base-Backbone interact. energy: -0.451 local terms energy: -142.255100 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -521.012636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.012636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.644244 (E_RNA) where: Base-Base interactions energy: -395.476 where: short stacking energy: -143.627 Base-Backbone interact. energy: 5.986 local terms energy: -132.154343 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -41.542 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: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -489.233188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.233188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.442979 (E_RNA) where: Base-Base interactions energy: -362.021 where: short stacking energy: -134.519 Base-Backbone interact. energy: 1.528 local terms energy: -132.079235 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -477.303272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.303272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.815471 (E_RNA) where: Base-Base interactions energy: -359.780 where: short stacking energy: -133.773 Base-Backbone interact. energy: -0.033 local terms energy: -121.002223 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -614.804589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.804589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.241054 (E_RNA) where: Base-Base interactions energy: -449.527 where: short stacking energy: -174.943 Base-Backbone interact. energy: -0.577 local terms energy: -165.137512 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -601.643938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.643938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.348950 (E_RNA) where: Base-Base interactions energy: -441.472 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.004 local terms energy: -160.872600 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -610.980113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.980113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.203041 (E_RNA) where: Base-Base interactions energy: -441.899 where: short stacking energy: -174.889 Base-Backbone interact. energy: -0.318 local terms energy: -168.985876 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -51.074 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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -588.787577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.787577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.017587 (E_RNA) where: Base-Base interactions energy: -427.589 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.001 local terms energy: -161.427654 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -575.500095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.500095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.604558 (E_RNA) where: Base-Base interactions energy: -428.594 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.003 local terms energy: -147.007447 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -553.528574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.528574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.097228 (E_RNA) where: Base-Base interactions energy: -408.822 where: short stacking energy: -155.912 Base-Backbone interact. energy: -0.040 local terms energy: -145.235783 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -44.674 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: 122 Temperature: 1.200000 Total energy: -533.021411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.021411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.257925 (E_RNA) where: Base-Base interactions energy: -410.434 where: short stacking energy: -148.289 Base-Backbone interact. energy: 0.654 local terms energy: -123.478628 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -39.315 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: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -515.586917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.586917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.675487 (E_RNA) where: Base-Base interactions energy: -376.898 where: short stacking energy: -135.569 Base-Backbone interact. energy: -0.160 local terms energy: -138.617449 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -40.777 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: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -489.354838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.354838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.281002 (E_RNA) where: Base-Base interactions energy: -353.698 where: short stacking energy: -128.923 Base-Backbone interact. energy: 0.938 local terms energy: -137.898548 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -493.238654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.238654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.915507 (E_RNA) where: Base-Base interactions energy: -377.888 where: short stacking energy: -140.105 Base-Backbone interact. energy: -0.260 local terms energy: -116.766751 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -610.311613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.311613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.519083 (E_RNA) where: Base-Base interactions energy: -441.144 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.001 local terms energy: -169.373870 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -601.934440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.934440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.996229 (E_RNA) where: Base-Base interactions energy: -438.209 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.000 local terms energy: -163.786961 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -51.290 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: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -585.559888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.559888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.591887 (E_RNA) where: Base-Base interactions energy: -433.478 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.043 local terms energy: -152.071218 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -48.609 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: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -593.034831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.034831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.799405 (E_RNA) where: Base-Base interactions energy: -436.672 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.214 local terms energy: -156.913303 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -49.277 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: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -574.397329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.397329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.519048 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.048 local terms energy: -147.652386 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -50.068 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: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -555.517806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.517806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.857599 (E_RNA) where: Base-Base interactions energy: -423.322 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.022 local terms energy: -133.137236 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -512.485850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.485850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.071050 (E_RNA) where: Base-Base interactions energy: -385.520 where: short stacking energy: -140.025 Base-Backbone interact. energy: 2.019 local terms energy: -129.569773 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -488.741283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.741283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.597580 (E_RNA) where: Base-Base interactions energy: -363.905 where: short stacking energy: -133.364 Base-Backbone interact. energy: -0.253 local terms energy: -129.440204 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 4.856 (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: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -498.863536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.863536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.433491 (E_RNA) where: Base-Base interactions energy: -371.241 where: short stacking energy: -128.986 Base-Backbone interact. energy: 1.939 local terms energy: -130.131704 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -37.602 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: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -484.043638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.043638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.372015 (E_RNA) where: Base-Base interactions energy: -371.229 where: short stacking energy: -132.341 Base-Backbone interact. energy: -0.017 local terms energy: -114.125319 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -608.044118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.044118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.153057 (E_RNA) where: Base-Base interactions energy: -439.288 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.002 local terms energy: -168.862735 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -593.562330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.562330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.720869 (E_RNA) where: Base-Base interactions energy: -442.380 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.003 local terms energy: -151.337376 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -597.919761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.919761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.145345 (E_RNA) where: Base-Base interactions energy: -446.677 where: short stacking energy: -171.482 Base-Backbone interact. energy: 2.177 local terms energy: -153.645415 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.570 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: 124 Temperature: 1.050000 Total energy: -586.283237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.283237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.405299 (E_RNA) where: Base-Base interactions energy: -433.921 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.004 local terms energy: -152.479986 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -48.591 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -585.719211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.719211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.004114 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.635 local terms energy: -148.657316 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -557.303155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.303155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.465592 (E_RNA) where: Base-Base interactions energy: -419.490 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.098 local terms energy: -137.969098 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -525.479402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.479402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.033231 (E_RNA) where: Base-Base interactions energy: -389.386 where: short stacking energy: -139.678 Base-Backbone interact. energy: -1.064 local terms energy: -135.583926 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -40.469 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: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -505.140192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.140192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.410618 (E_RNA) where: Base-Base interactions energy: -374.214 where: short stacking energy: -139.711 Base-Backbone interact. energy: -0.062 local terms energy: -135.134355 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 4.270 (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: 124 Temperature: 1.300000 Total energy: -505.389520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.389520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.356426 (E_RNA) where: Base-Base interactions energy: -372.494 where: short stacking energy: -141.576 Base-Backbone interact. energy: 2.467 local terms energy: -136.329100 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -478.475279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.475279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.259517 (E_RNA) where: Base-Base interactions energy: -371.310 where: short stacking energy: -135.765 Base-Backbone interact. energy: -0.028 local terms energy: -107.921579 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -615.557665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.557665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.750828 (E_RNA) where: Base-Base interactions energy: -440.893 where: short stacking energy: -171.534 Base-Backbone interact. energy: -0.001 local terms energy: -174.856756 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -49.974 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: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -592.454618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.454618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.542986 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.000 local terms energy: -155.617776 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -50.789 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: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -606.895961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.895961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.184752 (E_RNA) where: Base-Base interactions energy: -444.807 where: short stacking energy: -178.133 Base-Backbone interact. energy: -0.001 local terms energy: -162.376679 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -49.119 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: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -591.422940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.422940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.749913 (E_RNA) where: Base-Base interactions energy: -431.393 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.637 local terms energy: -159.719634 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -578.702864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.702864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.293635 (E_RNA) where: Base-Base interactions energy: -430.960 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.004 local terms energy: -148.329385 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -553.092711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.092711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.737425 (E_RNA) where: Base-Base interactions energy: -409.977 where: short stacking energy: -153.523 Base-Backbone interact. energy: -0.284 local terms energy: -144.213010 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -515.640363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.640363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.609636 (E_RNA) where: Base-Base interactions energy: -379.870 where: short stacking energy: -146.712 Base-Backbone interact. energy: 0.251 local terms energy: -137.990425 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -497.748136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.748136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.328199 (E_RNA) where: Base-Base interactions energy: -365.625 where: short stacking energy: -136.387 Base-Backbone interact. energy: 1.362 local terms energy: -137.020505 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -494.374280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.374280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.699328 (E_RNA) where: Base-Base interactions energy: -375.866 where: short stacking energy: -137.489 Base-Backbone interact. energy: 2.216 local terms energy: -123.049846 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -11.868 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -489.304615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.304615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.819600 (E_RNA) where: Base-Base interactions energy: -361.390 where: short stacking energy: -131.985 Base-Backbone interact. energy: -0.172 local terms energy: -130.257550 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -604.563609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.563609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.795047 (E_RNA) where: Base-Base interactions energy: -444.134 where: short stacking energy: -175.353 Base-Backbone interact. energy: -0.002 local terms energy: -160.659532 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -49.394 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: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -612.844261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.844261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.031904 (E_RNA) where: Base-Base interactions energy: -441.257 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.002 local terms energy: -171.773303 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -594.507850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.507850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.995181 (E_RNA) where: Base-Base interactions energy: -431.057 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.003 local terms energy: -163.935306 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -583.659670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.659670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.827092 (E_RNA) where: Base-Base interactions energy: -429.511 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.077 local terms energy: -155.116457 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -594.315236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.315236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.442683 (E_RNA) where: Base-Base interactions energy: -443.324 where: short stacking energy: -172.405 Base-Backbone interact. energy: -0.014 local terms energy: -151.104595 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.482 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: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -558.193448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.193448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.483960 (E_RNA) where: Base-Base interactions energy: -412.091 where: short stacking energy: -153.444 Base-Backbone interact. energy: -0.222 local terms energy: -146.170247 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -46.100 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: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -511.347075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.347075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.570629 (E_RNA) where: Base-Base interactions energy: -376.250 where: short stacking energy: -137.677 Base-Backbone interact. energy: -0.114 local terms energy: -136.206965 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -505.052383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.052383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.725009 (E_RNA) where: Base-Base interactions energy: -372.726 where: short stacking energy: -129.317 Base-Backbone interact. energy: -0.637 local terms energy: -132.422319 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -493.752642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.752642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.504977 (E_RNA) where: Base-Base interactions energy: -373.455 where: short stacking energy: -135.024 Base-Backbone interact. energy: 1.985 local terms energy: -125.274366 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -467.901152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.901152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.180792 (E_RNA) where: Base-Base interactions energy: -335.340 where: short stacking energy: -123.108 Base-Backbone interact. energy: 0.182 local terms energy: -135.022933 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -608.078488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.078488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.310395 (E_RNA) where: Base-Base interactions energy: -445.062 where: short stacking energy: -173.062 Base-Backbone interact. energy: -0.001 local terms energy: -163.247862 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -609.218754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.218754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.410250 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -174.992 Base-Backbone interact. energy: -0.044 local terms energy: -171.681502 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -50.239 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: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -605.027675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.027675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.158061 (E_RNA) where: Base-Base interactions energy: -440.173 where: short stacking energy: -171.955 Base-Backbone interact. energy: -0.002 local terms energy: -164.982493 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -593.787329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.787329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.203579 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.003 local terms energy: -159.659415 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -50.613 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: 127 Temperature: 1.100000 Total energy: -579.873983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.873983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.035811 (E_RNA) where: Base-Base interactions energy: -427.363 where: short stacking energy: -164.367 Base-Backbone interact. energy: 0.149 local terms energy: -157.939705 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -563.842000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.842000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.206670 (E_RNA) where: Base-Base interactions energy: -422.229 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.093 local terms energy: -142.090084 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -516.205904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.205904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.695690 (E_RNA) where: Base-Base interactions energy: -386.678 where: short stacking energy: -140.951 Base-Backbone interact. energy: 0.997 local terms energy: -131.014909 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -41.221 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: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -492.180639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.180639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.537454 (E_RNA) where: Base-Base interactions energy: -368.127 where: short stacking energy: -144.040 Base-Backbone interact. energy: 0.665 local terms energy: -129.075211 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -36.210 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: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -527.708132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.708132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.736302 (E_RNA) where: Base-Base interactions energy: -394.112 where: short stacking energy: -151.024 Base-Backbone interact. energy: 0.908 local terms energy: -135.532502 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -43.584 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: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -501.110721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.110721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.009705 (E_RNA) where: Base-Base interactions energy: -364.841 where: short stacking energy: -132.387 Base-Backbone interact. energy: -0.951 local terms energy: -136.217711 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -37.882 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: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -611.630805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.630805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.751275 (E_RNA) where: Base-Base interactions energy: -448.421 where: short stacking energy: -175.155 Base-Backbone interact. energy: -0.002 local terms energy: -163.716216 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -601.138672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.138672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.495889 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.001 local terms energy: -166.628122 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -594.531637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.531637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.659940 (E_RNA) where: Base-Base interactions energy: -434.192 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.001 local terms energy: -160.466812 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -51.866 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: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -611.795915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.795915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.826845 (E_RNA) where: Base-Base interactions energy: -444.848 where: short stacking energy: -174.939 Base-Backbone interact. energy: -0.000 local terms energy: -167.274292 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -52.706 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -567.394161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.394161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.713947 (E_RNA) where: Base-Base interactions energy: -410.650 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.005 local terms energy: -158.785209 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -579.095302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.095302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.795305 (E_RNA) where: Base-Base interactions energy: -429.629 where: short stacking energy: -165.311 Base-Backbone interact. energy: 0.120 local terms energy: -150.893575 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -518.528161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.528161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.245512 (E_RNA) where: Base-Base interactions energy: -380.768 where: short stacking energy: -148.423 Base-Backbone interact. energy: -0.662 local terms energy: -137.815773 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -500.305423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.305423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.410230 (E_RNA) where: Base-Base interactions energy: -368.758 where: short stacking energy: -134.346 Base-Backbone interact. energy: -0.264 local terms energy: -133.387698 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -502.914270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.914270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.449574 (E_RNA) where: Base-Base interactions energy: -371.262 where: short stacking energy: -139.533 Base-Backbone interact. energy: 1.568 local terms energy: -134.755693 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -40.611 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: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -481.220114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.220114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.996530 (E_RNA) where: Base-Base interactions energy: -364.081 where: short stacking energy: -134.046 Base-Backbone interact. energy: 2.117 local terms energy: -120.032734 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -612.163476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.163476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.326460 (E_RNA) where: Base-Base interactions energy: -447.882 where: short stacking energy: -172.715 Base-Backbone interact. energy: -0.002 local terms energy: -164.441579 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -604.041278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.041278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.314866 (E_RNA) where: Base-Base interactions energy: -435.765 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.002 local terms energy: -168.547341 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -48.850 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: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -593.561108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.561108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.131926 (E_RNA) where: Base-Base interactions energy: -433.408 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.002 local terms energy: -160.721855 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -593.964731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.964731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.143978 (E_RNA) where: Base-Base interactions energy: -435.897 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.006 local terms energy: -160.983057 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.742 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -577.986061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.986061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.415753 (E_RNA) where: Base-Base interactions energy: -420.790 where: short stacking energy: -158.407 Base-Backbone interact. energy: -0.704 local terms energy: -156.921602 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -47.450 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: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -578.232670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.232670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.347111 (E_RNA) where: Base-Base interactions energy: -434.569 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.001 local terms energy: -147.855594 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -531.854555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.854555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.584352 (E_RNA) where: Base-Base interactions energy: -405.529 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.753 local terms energy: -126.302766 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -514.934768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.934768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.245232 (E_RNA) where: Base-Base interactions energy: -390.285 where: short stacking energy: -148.440 Base-Backbone interact. energy: 3.159 local terms energy: -129.118996 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -482.342861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.342861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.708240 (E_RNA) where: Base-Base interactions energy: -357.060 where: short stacking energy: -125.418 Base-Backbone interact. energy: -0.588 local terms energy: -128.060891 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -490.391416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.391416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.603174 (E_RNA) where: Base-Base interactions energy: -368.992 where: short stacking energy: -144.797 Base-Backbone interact. energy: 0.254 local terms energy: -122.866020 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -604.728096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.728096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.214359 (E_RNA) where: Base-Base interactions energy: -440.980 where: short stacking energy: -170.025 Base-Backbone interact. energy: 0.217 local terms energy: -164.451478 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -607.084719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.084719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.299788 (E_RNA) where: Base-Base interactions energy: -444.202 where: short stacking energy: -172.485 Base-Backbone interact. energy: -0.001 local terms energy: -163.097589 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -600.926065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.926065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.056766 (E_RNA) where: Base-Base interactions energy: -445.869 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.001 local terms energy: -156.198483 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -589.298121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.298121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.559724 (E_RNA) where: Base-Base interactions energy: -433.945 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.006 local terms energy: -155.608239 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -583.421328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.421328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.793459 (E_RNA) where: Base-Base interactions energy: -436.295 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.004 local terms energy: -148.619891 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -571.187068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.187068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.286942 (E_RNA) where: Base-Base interactions energy: -415.830 where: short stacking energy: -165.126 Base-Backbone interact. energy: 0.019 local terms energy: -155.475902 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -50.549 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: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -517.461680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.461680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.188658 (E_RNA) where: Base-Base interactions energy: -388.898 where: short stacking energy: -146.995 Base-Backbone interact. energy: 3.351 local terms energy: -132.641474 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -496.745987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.745987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.014574 (E_RNA) where: Base-Base interactions energy: -369.478 where: short stacking energy: -139.487 Base-Backbone interact. energy: -0.612 local terms energy: -128.924674 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -506.814446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.814446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.259132 (E_RNA) where: Base-Base interactions energy: -386.582 where: short stacking energy: -139.525 Base-Backbone interact. energy: 3.202 local terms energy: -126.542986 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.664 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -487.987079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.987079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.645764 (E_RNA) where: Base-Base interactions energy: -364.064 where: short stacking energy: -132.485 Base-Backbone interact. energy: -0.421 local terms energy: -124.643762 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -622.616633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.616633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.630864 (E_RNA) where: Base-Base interactions energy: -454.133 where: short stacking energy: -172.332 Base-Backbone interact. energy: -0.122 local terms energy: -168.375546 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -49.448 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: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -607.465574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.465574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.658954 (E_RNA) where: Base-Base interactions energy: -445.863 where: short stacking energy: -172.325 Base-Backbone interact. energy: -0.001 local terms energy: -161.795806 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -602.195898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.195898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.525361 (E_RNA) where: Base-Base interactions energy: -438.669 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.008 local terms energy: -163.848699 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -48.937 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: 131 Temperature: 1.050000 Total energy: -594.522191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.522191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.959033 (E_RNA) where: Base-Base interactions energy: -433.708 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.368 local terms energy: -160.882844 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -587.142573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.142573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.911860 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.001 local terms energy: -162.037210 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -582.896511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.896511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.319402 (E_RNA) where: Base-Base interactions energy: -426.373 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.003 local terms energy: -156.943398 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -48.976 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: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -519.368739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.368739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.758978 (E_RNA) where: Base-Base interactions energy: -395.346 where: short stacking energy: -147.221 Base-Backbone interact. energy: 0.588 local terms energy: -125.185393 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.390 (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: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -511.181339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.181339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.732479 (E_RNA) where: Base-Base interactions energy: -380.348 where: short stacking energy: -140.376 Base-Backbone interact. energy: 3.307 local terms energy: -136.691228 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -503.423396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.423396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.419515 (E_RNA) where: Base-Base interactions energy: -375.121 where: short stacking energy: -145.868 Base-Backbone interact. energy: 3.875 local terms energy: -134.475414 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -481.905360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.905360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.912841 (E_RNA) where: Base-Base interactions energy: -366.579 where: short stacking energy: -131.774 Base-Backbone interact. energy: -0.079 local terms energy: -116.809635 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -603.329714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.329714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.373183 (E_RNA) where: Base-Base interactions energy: -440.062 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.001 local terms energy: -163.310763 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -50.445 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: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -595.673094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.673094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.895413 (E_RNA) where: Base-Base interactions energy: -434.636 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.001 local terms energy: -161.259109 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -602.981334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.981334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.358842 (E_RNA) where: Base-Base interactions energy: -443.456 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.001 local terms energy: -159.901927 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -591.561198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.561198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.923408 (E_RNA) where: Base-Base interactions energy: -437.798 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.003 local terms energy: -154.122090 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -584.760158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.760158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.159391 (E_RNA) where: Base-Base interactions energy: -419.862 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.001 local terms energy: -165.362644 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -579.438095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.438095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.488644 (E_RNA) where: Base-Base interactions energy: -426.730 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.025 local terms energy: -152.733429 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -50.780 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: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -520.024231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.024231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.440031 (E_RNA) where: Base-Base interactions energy: -384.989 where: short stacking energy: -141.719 Base-Backbone interact. energy: 1.512 local terms energy: -139.963148 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 3.416 (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: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -523.858462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.858462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.612708 (E_RNA) where: Base-Base interactions energy: -391.469 where: short stacking energy: -147.147 Base-Backbone interact. energy: -2.004 local terms energy: -136.867062 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -503.549356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.549356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.117854 (E_RNA) where: Base-Base interactions energy: -368.761 where: short stacking energy: -134.456 Base-Backbone interact. energy: 0.958 local terms energy: -136.314856 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -495.732494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.732494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.180200 (E_RNA) where: Base-Base interactions energy: -364.390 where: short stacking energy: -134.424 Base-Backbone interact. energy: -0.341 local terms energy: -132.087863 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -615.009420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.009420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.463550 (E_RNA) where: Base-Base interactions energy: -441.326 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.001 local terms energy: -174.137243 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -600.875286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.875286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.979488 (E_RNA) where: Base-Base interactions energy: -446.282 where: short stacking energy: -173.366 Base-Backbone interact. energy: -0.000 local terms energy: -154.697063 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -51.997 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: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -588.413264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.413264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.549917 (E_RNA) where: Base-Base interactions energy: -433.924 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.001 local terms energy: -154.624945 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -596.895258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.038773 (E_RNA) where: Base-Base interactions energy: -439.151 where: short stacking energy: -171.534 Base-Backbone interact. energy: -0.002 local terms energy: -157.885604 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -585.225360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.225360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.862943 (E_RNA) where: Base-Base interactions energy: -431.517 where: short stacking energy: -164.860 Base-Backbone interact. energy: 2.461 local terms energy: -156.807411 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -50.430 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: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -577.173923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.173923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.034355 (E_RNA) where: Base-Base interactions energy: -421.603 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.335 local terms energy: -156.096226 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -50.073 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: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -541.618282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.618282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.249984 (E_RNA) where: Base-Base interactions energy: -397.194 where: short stacking energy: -145.137 Base-Backbone interact. energy: -0.031 local terms energy: -145.024661 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -487.848357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.848357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.412280 (E_RNA) where: Base-Base interactions energy: -362.029 where: short stacking energy: -134.696 Base-Backbone interact. energy: 0.192 local terms energy: -128.574923 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -500.757446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.757446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.057399 (E_RNA) where: Base-Base interactions energy: -374.308 where: short stacking energy: -140.282 Base-Backbone interact. energy: -0.088 local terms energy: -129.513359 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -491.095984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.095984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.094069 (E_RNA) where: Base-Base interactions energy: -367.733 where: short stacking energy: -132.432 Base-Backbone interact. energy: 0.685 local terms energy: -128.045264 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 3.998 (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: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -612.472536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.472536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.668976 (E_RNA) where: Base-Base interactions energy: -443.714 where: short stacking energy: -171.572 Base-Backbone interact. energy: -0.000 local terms energy: -168.954862 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -600.502545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.502545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.679087 (E_RNA) where: Base-Base interactions energy: -433.308 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.164 local terms energy: -167.207391 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -593.661739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.661739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.830742 (E_RNA) where: Base-Base interactions energy: -429.178 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.282 local terms energy: -164.371026 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -594.788190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.788190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.082872 (E_RNA) where: Base-Base interactions energy: -439.074 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.005 local terms energy: -156.003734 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -593.005481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.005481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.116788 (E_RNA) where: Base-Base interactions energy: -437.371 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.008 local terms energy: -155.737861 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -51.891 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: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -572.478564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.478564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.915936 (E_RNA) where: Base-Base interactions energy: -421.400 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.216 local terms energy: -151.299711 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -542.359355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.359355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.675678 (E_RNA) where: Base-Base interactions energy: -414.749 where: short stacking energy: -151.133 Base-Backbone interact. energy: 1.059 local terms energy: -128.985330 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -487.533365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.533365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.214748 (E_RNA) where: Base-Base interactions energy: -367.248 where: short stacking energy: -135.294 Base-Backbone interact. energy: 0.034 local terms energy: -126.742018 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -491.705854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.705854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.748384 (E_RNA) where: Base-Base interactions energy: -373.655 where: short stacking energy: -137.985 Base-Backbone interact. energy: -0.616 local terms energy: -121.246200 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -496.981296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.981296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.500312 (E_RNA) where: Base-Base interactions energy: -378.051 where: short stacking energy: -139.914 Base-Backbone interact. energy: 0.441 local terms energy: -119.890209 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -39.246 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: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -615.575231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.575231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.770181 (E_RNA) where: Base-Base interactions energy: -446.701 where: short stacking energy: -174.714 Base-Backbone interact. energy: -0.000 local terms energy: -169.069000 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -51.496 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: 135 Temperature: 0.950000 Total energy: -606.489072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.489072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.657830 (E_RNA) where: Base-Base interactions energy: -449.062 where: short stacking energy: -173.714 Base-Backbone interact. energy: -0.002 local terms energy: -157.593701 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -595.091690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.091690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.447835 (E_RNA) where: Base-Base interactions energy: -439.907 where: short stacking energy: -168.773 Base-Backbone interact. energy: -0.005 local terms energy: -155.536375 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -52.245 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: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -590.929450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.929450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.088474 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.615 local terms energy: -162.355131 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -592.551470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.551470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.174282 (E_RNA) where: Base-Base interactions energy: -430.527 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.004 local terms energy: -162.813968 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -581.183157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.183157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.405614 (E_RNA) where: Base-Base interactions energy: -433.210 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.123 local terms energy: -148.684894 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.222 (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: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -554.491349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.491349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.218754 (E_RNA) where: Base-Base interactions energy: -403.402 where: short stacking energy: -151.257 Base-Backbone interact. energy: -0.321 local terms energy: -151.495719 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -521.369276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.369276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.058667 (E_RNA) where: Base-Base interactions energy: -398.646 where: short stacking energy: -145.746 Base-Backbone interact. energy: 3.148 local terms energy: -127.428928 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -488.008107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.008107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.518666 (E_RNA) where: Base-Base interactions energy: -366.990 where: short stacking energy: -139.734 Base-Backbone interact. energy: 3.176 local terms energy: -126.704207 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 2.511 (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: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -500.635484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.635484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.686393 (E_RNA) where: Base-Base interactions energy: -373.310 where: short stacking energy: -133.809 Base-Backbone interact. energy: -0.085 local terms energy: -128.291353 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -611.388854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.388854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.653149 (E_RNA) where: Base-Base interactions energy: -450.622 where: short stacking energy: -174.906 Base-Backbone interact. energy: -0.045 local terms energy: -160.986492 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -603.498253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.498253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.760798 (E_RNA) where: Base-Base interactions energy: -439.113 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.002 local terms energy: -164.645476 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -51.863 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: 136 Temperature: 1.000000 Total energy: -601.156015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.156015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.207026 (E_RNA) where: Base-Base interactions energy: -440.876 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.002 local terms energy: -160.329108 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -591.583294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.583294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.033349 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -167.621 Base-Backbone interact. energy: -0.001 local terms energy: -163.005838 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -589.344619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.344619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.943812 (E_RNA) where: Base-Base interactions energy: -436.392 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.011 local terms energy: -154.456269 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -593.323388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.323388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.441072 (E_RNA) where: Base-Base interactions energy: -439.488 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.007 local terms energy: -154.110359 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -557.395870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.395870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.554236 (E_RNA) where: Base-Base interactions energy: -418.570 where: short stacking energy: -153.918 Base-Backbone interact. energy: 0.146 local terms energy: -139.129725 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -41.942 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: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -514.932531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.932531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.857423 (E_RNA) where: Base-Base interactions energy: -386.135 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.415 local terms energy: -129.306942 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -41.083 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: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -500.500424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.500424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.426319 (E_RNA) where: Base-Base interactions energy: -375.578 where: short stacking energy: -139.588 Base-Backbone interact. energy: -0.999 local terms energy: -125.849595 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -490.510478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.510478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.028198 (E_RNA) where: Base-Base interactions energy: -370.777 where: short stacking energy: -138.926 Base-Backbone interact. energy: 0.011 local terms energy: -121.327132 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -607.239528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.239528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.529056 (E_RNA) where: Base-Base interactions energy: -446.626 where: short stacking energy: -173.346 Base-Backbone interact. energy: -0.001 local terms energy: -160.901737 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -597.689050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.689050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.979554 (E_RNA) where: Base-Base interactions energy: -438.805 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.042 local terms energy: -159.132659 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -48.199 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: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -586.490168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.490168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.961705 (E_RNA) where: Base-Base interactions energy: -432.691 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.005 local terms energy: -154.265575 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -583.068618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.068618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.222210 (E_RNA) where: Base-Base interactions energy: -430.994 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.002 local terms energy: -156.278618 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -595.526643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.526643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.688668 (E_RNA) where: Base-Base interactions energy: -445.777 where: short stacking energy: -173.716 Base-Backbone interact. energy: -0.001 local terms energy: -149.910939 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -48.019 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -579.674416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.674416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.874230 (E_RNA) where: Base-Base interactions energy: -427.970 where: short stacking energy: -163.257 Base-Backbone interact. energy: 0.203 local terms energy: -152.107260 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -48.726 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: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -536.249103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.249103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.675005 (E_RNA) where: Base-Base interactions energy: -396.095 where: short stacking energy: -145.338 Base-Backbone interact. energy: 0.498 local terms energy: -141.077608 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -41.629 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: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -504.726440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.726440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.682572 (E_RNA) where: Base-Base interactions energy: -376.861 where: short stacking energy: -136.866 Base-Backbone interact. energy: 2.329 local terms energy: -134.150279 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -40.778 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: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -511.177466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.177466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.292149 (E_RNA) where: Base-Base interactions energy: -381.314 where: short stacking energy: -129.683 Base-Backbone interact. energy: 2.215 local terms energy: -132.192687 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -37.865 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: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -481.999464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.999464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.003568 (E_RNA) where: Base-Base interactions energy: -365.306 where: short stacking energy: -137.662 Base-Backbone interact. energy: 3.094 local terms energy: -121.551640 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -604.872048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.872048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.184135 (E_RNA) where: Base-Base interactions energy: -441.866 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.041 local terms energy: -163.276563 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.758 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: 138 Temperature: 0.950000 Total energy: -605.566030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.566030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.862723 (E_RNA) where: Base-Base interactions energy: -435.120 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.002 local terms energy: -170.740353 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -596.047009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.047009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.405092 (E_RNA) where: Base-Base interactions energy: -437.343 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.002 local terms energy: -162.758015 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.697 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -582.682597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.682597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.911537 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.005 local terms energy: -148.643017 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -47.675 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: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -581.562949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.562949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.038227 (E_RNA) where: Base-Base interactions energy: -427.189 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.042 local terms energy: -154.807664 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -575.621651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.621651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.080879 (E_RNA) where: Base-Base interactions energy: -429.993 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.575 local terms energy: -145.512711 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -50.283 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: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -517.660352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.660352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.175531 (E_RNA) where: Base-Base interactions energy: -373.642 where: short stacking energy: -138.540 Base-Backbone interact. energy: 0.983 local terms energy: -148.516214 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 3.515 (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: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -547.770353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.770353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.182765 (E_RNA) where: Base-Base interactions energy: -410.601 where: short stacking energy: -159.581 Base-Backbone interact. energy: 1.290 local terms energy: -138.871299 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -42.924 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: 138 Temperature: 1.300000 Total energy: -498.185724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.185724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.662231 (E_RNA) where: Base-Base interactions energy: -379.049 where: short stacking energy: -145.048 Base-Backbone interact. energy: -0.141 local terms energy: -122.472527 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -485.444962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.444962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.332065 (E_RNA) where: Base-Base interactions energy: -356.276 where: short stacking energy: -130.510 Base-Backbone interact. energy: -0.349 local terms energy: -130.707506 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -40.726 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: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -611.322459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.322459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.671237 (E_RNA) where: Base-Base interactions energy: -437.722 where: short stacking energy: -171.428 Base-Backbone interact. energy: -0.042 local terms energy: -173.907725 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -605.134534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.134534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.552487 (E_RNA) where: Base-Base interactions energy: -435.808 where: short stacking energy: -171.985 Base-Backbone interact. energy: -0.002 local terms energy: -169.909599 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -598.303332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.303332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.710956 (E_RNA) where: Base-Base interactions energy: -445.172 where: short stacking energy: -175.696 Base-Backbone interact. energy: -0.001 local terms energy: -153.538301 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -596.198544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.198544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.402482 (E_RNA) where: Base-Base interactions energy: -433.618 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.000 local terms energy: -163.473210 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -588.907006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.907006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.013545 (E_RNA) where: Base-Base interactions energy: -432.059 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.000 local terms energy: -156.954531 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -47.328 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: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -531.467283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.467283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.121136 (E_RNA) where: Base-Base interactions energy: -397.491 where: short stacking energy: -143.710 Base-Backbone interact. energy: -0.654 local terms energy: -138.388433 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -565.920280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.920280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.181098 (E_RNA) where: Base-Base interactions energy: -414.331 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.001 local terms energy: -151.849152 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -46.814 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: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -510.060073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.060073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.115879 (E_RNA) where: Base-Base interactions energy: -378.560 where: short stacking energy: -144.061 Base-Backbone interact. energy: 3.334 local terms energy: -137.269844 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -527.017395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.017395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.296331 (E_RNA) where: Base-Base interactions energy: -397.952 where: short stacking energy: -145.858 Base-Backbone interact. energy: 0.088 local terms energy: -129.432321 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -497.512312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.512312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.588412 (E_RNA) where: Base-Base interactions energy: -378.974 where: short stacking energy: -145.300 Base-Backbone interact. energy: -0.704 local terms energy: -120.697108 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -608.287870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.287870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.459354 (E_RNA) where: Base-Base interactions energy: -445.311 where: short stacking energy: -173.268 Base-Backbone interact. energy: -0.002 local terms energy: -163.146773 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -598.820341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.820341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.197090 (E_RNA) where: Base-Base interactions energy: -438.079 where: short stacking energy: -170.380 Base-Backbone interact. energy: -0.246 local terms energy: -160.871951 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -602.530282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.530282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.720397 (E_RNA) where: Base-Base interactions energy: -437.640 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.165 local terms energy: -165.627007 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -591.383376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.383376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.447569 (E_RNA) where: Base-Base interactions energy: -440.201 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.000 local terms energy: -151.246042 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -584.496020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.496020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.886001 (E_RNA) where: Base-Base interactions energy: -441.848 where: short stacking energy: -170.356 Base-Backbone interact. energy: -0.009 local terms energy: -143.028605 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -534.276658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.276658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.775298 (E_RNA) where: Base-Base interactions energy: -400.649 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.461 local terms energy: -133.664916 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -518.850463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.850463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.095981 (E_RNA) where: Base-Base interactions energy: -387.228 where: short stacking energy: -139.241 Base-Backbone interact. energy: 0.467 local terms energy: -132.538689 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -567.091453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.091453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.413420 (E_RNA) where: Base-Base interactions energy: -429.643 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.042 local terms energy: -137.728020 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -46.855 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: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -497.770262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.770262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.634533 (E_RNA) where: Base-Base interactions energy: -385.035 where: short stacking energy: -140.967 Base-Backbone interact. energy: -0.690 local terms energy: -115.022724 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -529.929242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.929242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.142251 (E_RNA) where: Base-Base interactions energy: -398.158 where: short stacking energy: -146.315 Base-Backbone interact. energy: -0.023 local terms energy: -131.961271 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -41.011 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: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -608.385330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.385330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.579812 (E_RNA) where: Base-Base interactions energy: -443.336 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.000 local terms energy: -165.969971 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -605.128696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.128696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.138364 (E_RNA) where: Base-Base interactions energy: -444.249 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.005 local terms energy: -160.884364 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -52.667 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: 141 Temperature: 1.000000 Total energy: -602.319053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.319053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.540357 (E_RNA) where: Base-Base interactions energy: -441.516 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.002 local terms energy: -161.410374 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -592.468976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.468976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.606927 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.001 local terms energy: -159.646843 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -49.629 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: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -580.823349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.823349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.032610 (E_RNA) where: Base-Base interactions energy: -432.919 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.002 local terms energy: -148.111632 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -50.607 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: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -537.915500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.915500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.192341 (E_RNA) where: Base-Base interactions energy: -392.648 where: short stacking energy: -147.901 Base-Backbone interact. energy: -0.454 local terms energy: -146.089629 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -521.019489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.019489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.835108 (E_RNA) where: Base-Base interactions energy: -387.208 where: short stacking energy: -138.327 Base-Backbone interact. energy: 1.604 local terms energy: -136.231500 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -572.029278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.029278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.115684 (E_RNA) where: Base-Base interactions energy: -424.295 where: short stacking energy: -160.156 Base-Backbone interact. energy: -0.000 local terms energy: -147.820740 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -51.379 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: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -504.865306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.865306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.651603 (E_RNA) where: Base-Base interactions energy: -373.109 where: short stacking energy: -133.914 Base-Backbone interact. energy: -1.754 local terms energy: -132.089979 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -523.879130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.879130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.567122 (E_RNA) where: Base-Base interactions energy: -392.380 where: short stacking energy: -147.768 Base-Backbone interact. energy: 0.053 local terms energy: -132.240709 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -43.339 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: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -610.426607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.426607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.563276 (E_RNA) where: Base-Base interactions energy: -444.504 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.000 local terms energy: -166.058914 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -600.554690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.554690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.893028 (E_RNA) where: Base-Base interactions energy: -436.700 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.000 local terms energy: -164.192636 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -594.959948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.959948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.270186 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.001 local terms energy: -165.211106 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -590.036569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.036569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.036019 (E_RNA) where: Base-Base interactions energy: -426.515 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.000 local terms energy: -164.520612 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -583.522999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.522999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.938770 (E_RNA) where: Base-Base interactions energy: -430.959 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.044 local terms energy: -152.935552 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -49.766 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: 142 Temperature: 1.150000 Total energy: -535.024348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.024348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.913254 (E_RNA) where: Base-Base interactions energy: -396.862 where: short stacking energy: -150.724 Base-Backbone interact. energy: 0.794 local terms energy: -140.939000 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -577.314260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.314260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.509942 (E_RNA) where: Base-Base interactions energy: -430.252 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.000 local terms energy: -147.257325 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.962 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: 142 Temperature: 1.250000 Total energy: -522.194495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.194495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.542819 (E_RNA) where: Base-Base interactions energy: -386.633 where: short stacking energy: -139.145 Base-Backbone interact. energy: -1.342 local terms energy: -134.568316 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -41.012 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: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -506.422570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.422570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.816847 (E_RNA) where: Base-Base interactions energy: -384.033 where: short stacking energy: -140.690 Base-Backbone interact. energy: 1.416 local terms energy: -124.199778 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -522.479384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.479384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.923853 (E_RNA) where: Base-Base interactions energy: -398.202 where: short stacking energy: -144.353 Base-Backbone interact. energy: -0.003 local terms energy: -124.719340 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -613.397092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.397092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.631697 (E_RNA) where: Base-Base interactions energy: -445.878 where: short stacking energy: -170.919 Base-Backbone interact. energy: -0.001 local terms energy: -167.752794 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -51.540 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: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -602.691197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.691197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.002204 (E_RNA) where: Base-Base interactions energy: -440.630 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.000 local terms energy: -162.372151 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -611.512724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.512724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.602698 (E_RNA) where: Base-Base interactions energy: -442.356 where: short stacking energy: -174.327 Base-Backbone interact. energy: -0.001 local terms energy: -169.463191 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -589.264507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.264507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.532845 (E_RNA) where: Base-Base interactions energy: -435.314 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.002 local terms energy: -154.217081 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -50.957 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: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -591.111535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.111535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.425097 (E_RNA) where: Base-Base interactions energy: -434.190 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.005 local terms energy: -159.830059 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -575.648610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.648610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.872979 (E_RNA) where: Base-Base interactions energy: -416.412 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.002 local terms energy: -159.459022 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -514.581753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.581753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.991956 (E_RNA) where: Base-Base interactions energy: -381.937 where: short stacking energy: -131.931 Base-Backbone interact. energy: -0.735 local terms energy: -132.320236 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -38.208 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: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -515.192548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.192548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.354158 (E_RNA) where: Base-Base interactions energy: -379.429 where: short stacking energy: -131.279 Base-Backbone interact. energy: -0.179 local terms energy: -136.351487 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -488.592013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.592013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.624159 (E_RNA) where: Base-Base interactions energy: -355.505 where: short stacking energy: -131.703 Base-Backbone interact. energy: -0.066 local terms energy: -135.052875 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 2.032 (S_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: 143 Temperature: 1.350000 Total energy: -507.723678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.723678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.003355 (E_RNA) where: Base-Base interactions energy: -384.671 where: short stacking energy: -143.228 Base-Backbone interact. energy: 0.407 local terms energy: -123.739461 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -42.356 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: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -616.687553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.687553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.156294 (E_RNA) where: Base-Base interactions energy: -440.662 where: short stacking energy: -175.025 Base-Backbone interact. energy: -0.000 local terms energy: -176.493956 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -51.219 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: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -605.227178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.227178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.466362 (E_RNA) where: Base-Base interactions energy: -451.468 where: short stacking energy: -173.737 Base-Backbone interact. energy: -0.001 local terms energy: -153.998101 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -49.403 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: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -598.055162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.055162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.225265 (E_RNA) where: Base-Base interactions energy: -436.305 where: short stacking energy: -167.879 Base-Backbone interact. energy: 0.004 local terms energy: -161.924415 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -51.917 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: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -598.828797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.828797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.975241 (E_RNA) where: Base-Base interactions energy: -440.038 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.001 local terms energy: -158.936919 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -583.889444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.889444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.444640 (E_RNA) where: Base-Base interactions energy: -421.464 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.003 local terms energy: -162.977252 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -51.028 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: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -572.150537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.150537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.620225 (E_RNA) where: Base-Base interactions energy: -421.420 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.159 local terms energy: -151.041151 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -529.146102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.146102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.522858 (E_RNA) where: Base-Base interactions energy: -385.610 where: short stacking energy: -143.311 Base-Backbone interact. energy: 4.409 local terms energy: -149.321627 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -508.209454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.209454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.763255 (E_RNA) where: Base-Base interactions energy: -377.617 where: short stacking energy: -144.538 Base-Backbone interact. energy: 5.897 local terms energy: -138.107580 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -509.107631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.107631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.540476 (E_RNA) where: Base-Base interactions energy: -383.659 where: short stacking energy: -139.657 Base-Backbone interact. energy: -0.065 local terms energy: -127.010791 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -498.930868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.930868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.022802 (E_RNA) where: Base-Base interactions energy: -376.346 where: short stacking energy: -138.047 Base-Backbone interact. energy: -1.030 local terms energy: -122.646767 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -35.448 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: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -611.081331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.081331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.374214 (E_RNA) where: Base-Base interactions energy: -441.960 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.001 local terms energy: -169.413397 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -49.497 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: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -602.448710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.448710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.827714 (E_RNA) where: Base-Base interactions energy: -439.763 where: short stacking energy: -174.149 Base-Backbone interact. energy: -0.138 local terms energy: -162.927296 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -51.803 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: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -603.793716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.793716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.906645 (E_RNA) where: Base-Base interactions energy: -441.283 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.000 local terms energy: -162.623437 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -590.082021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.082021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.241851 (E_RNA) where: Base-Base interactions energy: -430.783 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.000 local terms energy: -160.039106 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -588.190755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.190755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.599775 (E_RNA) where: Base-Base interactions energy: -432.669 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.002 local terms energy: -156.284292 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -578.335574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.335574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.214436 (E_RNA) where: Base-Base interactions energy: -431.675 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.125 local terms energy: -147.414224 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -527.081659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.081659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.782219 (E_RNA) where: Base-Base interactions energy: -391.923 where: short stacking energy: -147.070 Base-Backbone interact. energy: 2.555 local terms energy: -138.414375 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -40.220 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: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -532.499685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.499685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.675404 (E_RNA) where: Base-Base interactions energy: -389.242 where: short stacking energy: -137.171 Base-Backbone interact. energy: -0.011 local terms energy: -143.838254 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -513.452948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.452948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.229423 (E_RNA) where: Base-Base interactions energy: -381.021 where: short stacking energy: -141.629 Base-Backbone interact. energy: 0.277 local terms energy: -134.120665 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -503.084251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.084251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.009899 (E_RNA) where: Base-Base interactions energy: -370.540 where: short stacking energy: -135.470 Base-Backbone interact. energy: 1.389 local terms energy: -134.858789 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -614.882265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.882265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.038903 (E_RNA) where: Base-Base interactions energy: -456.651 where: short stacking energy: -178.747 Base-Backbone interact. energy: -0.002 local terms energy: -158.386186 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -606.790929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.790929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.939417 (E_RNA) where: Base-Base interactions energy: -443.593 where: short stacking energy: -173.873 Base-Backbone interact. energy: -0.001 local terms energy: -163.345003 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -592.399937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.399937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.647352 (E_RNA) where: Base-Base interactions energy: -437.914 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.239 local terms energy: -154.493959 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -49.805 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: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -594.560265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.560265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.768688 (E_RNA) where: Base-Base interactions energy: -435.487 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.000 local terms energy: -159.281348 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -48.574 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: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -571.600355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.600355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.946266 (E_RNA) where: Base-Base interactions energy: -415.350 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.163 local terms energy: -156.433196 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -48.319 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: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -567.865710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.865710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.298723 (E_RNA) where: Base-Base interactions energy: -416.772 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.001 local terms energy: -153.176551 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -542.322899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.322899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.734107 (E_RNA) where: Base-Base interactions energy: -407.554 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.210 local terms energy: -134.969841 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -531.495086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.495086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.771614 (E_RNA) where: Base-Base interactions energy: -404.594 where: short stacking energy: -152.868 Base-Backbone interact. energy: -1.127 local terms energy: -126.050146 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -501.578928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.578928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.832930 (E_RNA) where: Base-Base interactions energy: -376.607 where: short stacking energy: -140.018 Base-Backbone interact. energy: -0.339 local terms energy: -128.886825 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -474.350224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.350224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.796890 (E_RNA) where: Base-Base interactions energy: -358.316 where: short stacking energy: -132.027 Base-Backbone interact. energy: 1.077 local terms energy: -119.258492 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -610.923606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.923606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.347707 (E_RNA) where: Base-Base interactions energy: -447.704 where: short stacking energy: -179.248 Base-Backbone interact. energy: -0.000 local terms energy: -163.643219 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -605.641474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.641474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.732605 (E_RNA) where: Base-Base interactions energy: -453.484 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.003 local terms energy: -152.246253 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -601.424518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.424518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.664255 (E_RNA) where: Base-Base interactions energy: -442.306 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.001 local terms energy: -159.357625 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -49.498 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: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -588.140785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.140785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.318147 (E_RNA) where: Base-Base interactions energy: -430.412 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.587 local terms energy: -157.319340 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -47.698 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: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -589.524306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.524306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.749744 (E_RNA) where: Base-Base interactions energy: -429.960 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.001 local terms energy: -159.789468 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -46.020 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: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -571.597555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.597555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.131683 (E_RNA) where: Base-Base interactions energy: -423.395 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.000 local terms energy: -149.009994 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -546.650192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.650192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.996244 (E_RNA) where: Base-Base interactions energy: -400.587 where: short stacking energy: -153.806 Base-Backbone interact. energy: -0.847 local terms energy: -145.562123 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -44.084 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: 147 Temperature: 1.250000 Total energy: -512.019536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.019536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.695888 (E_RNA) where: Base-Base interactions energy: -371.009 where: short stacking energy: -135.363 Base-Backbone interact. energy: -1.069 local terms energy: -144.618599 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -39.989 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: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -506.816549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.816549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.374244 (E_RNA) where: Base-Base interactions energy: -374.701 where: short stacking energy: -137.326 Base-Backbone interact. energy: 0.271 local terms energy: -132.943588 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -38.976 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: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -497.957535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.957535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.118513 (E_RNA) where: Base-Base interactions energy: -378.551 where: short stacking energy: -138.150 Base-Backbone interact. energy: -0.819 local terms energy: -122.780900 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -617.236826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.236826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.414941 (E_RNA) where: Base-Base interactions energy: -449.326 where: short stacking energy: -176.707 Base-Backbone interact. energy: -0.004 local terms energy: -168.084363 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -50.208 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: 148 Temperature: 0.950000 Total energy: -605.245623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.245623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.296633 (E_RNA) where: Base-Base interactions energy: -443.509 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.001 local terms energy: -161.787225 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -51.973 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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -594.075147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.075147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.143545 (E_RNA) where: Base-Base interactions energy: -433.986 where: short stacking energy: -169.166 Base-Backbone interact. energy: -0.004 local terms energy: -160.153034 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -50.508 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: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -589.440552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.440552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631107 (E_RNA) where: Base-Base interactions energy: -441.458 where: short stacking energy: -171.251 Base-Backbone interact. energy: -0.001 local terms energy: -148.171645 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -579.143709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.143709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.371805 (E_RNA) where: Base-Base interactions energy: -436.201 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.005 local terms energy: -145.170185 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -579.224139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.224139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.298520 (E_RNA) where: Base-Base interactions energy: -426.032 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.000 local terms energy: -153.266531 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -48.782 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -538.150687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.150687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.491854 (E_RNA) where: Base-Base interactions energy: -399.264 where: short stacking energy: -147.867 Base-Backbone interact. energy: -0.745 local terms energy: -138.482645 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -42.045 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: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -529.443792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.443792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.725780 (E_RNA) where: Base-Base interactions energy: -399.128 where: short stacking energy: -144.603 Base-Backbone interact. energy: -0.245 local terms energy: -130.352796 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -38.871 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: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -514.881800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.881800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.451235 (E_RNA) where: Base-Base interactions energy: -384.721 where: short stacking energy: -139.147 Base-Backbone interact. energy: 0.965 local terms energy: -131.695076 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -41.880 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: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -489.078617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.078617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.092474 (E_RNA) where: Base-Base interactions energy: -363.731 where: short stacking energy: -132.748 Base-Backbone interact. energy: 1.442 local terms energy: -128.084983 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -610.888329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.888329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.023700 (E_RNA) where: Base-Base interactions energy: -448.423 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.001 local terms energy: -162.599952 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -608.400356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.400356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.747605 (E_RNA) where: Base-Base interactions energy: -435.775 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.000 local terms energy: -172.972555 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -595.934335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.934335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.137731 (E_RNA) where: Base-Base interactions energy: -440.665 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.125 local terms energy: -155.347731 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -591.184682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.184682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.373175 (E_RNA) where: Base-Base interactions energy: -435.793 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.049 local terms energy: -155.531422 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -587.668484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.668484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.825314 (E_RNA) where: Base-Base interactions energy: -436.209 where: short stacking energy: -171.770 Base-Backbone interact. energy: -0.239 local terms energy: -154.425666 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -546.881264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.881264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.215634 (E_RNA) where: Base-Base interactions energy: -412.543 where: short stacking energy: -152.719 Base-Backbone interact. energy: -0.051 local terms energy: -134.621268 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -40.134 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: 149 Temperature: 1.200000 Total energy: -565.281275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.281275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.293143 (E_RNA) where: Base-Base interactions energy: -413.848 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.014 local terms energy: -152.430880 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -505.257705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.257705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.857037 (E_RNA) where: Base-Base interactions energy: -375.476 where: short stacking energy: -141.245 Base-Backbone interact. energy: -0.791 local terms energy: -129.590189 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -521.752916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.752916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.851495 (E_RNA) where: Base-Base interactions energy: -394.426 where: short stacking energy: -147.729 Base-Backbone interact. energy: 4.538 local terms energy: -131.964036 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -513.570150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.570150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.995304 (E_RNA) where: Base-Base interactions energy: -375.711 where: short stacking energy: -136.736 Base-Backbone interact. energy: 0.870 local terms energy: -141.316176 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -617.775965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.775965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.849896 (E_RNA) where: Base-Base interactions energy: -452.924 where: short stacking energy: -176.631 Base-Backbone interact. energy: -0.000 local terms energy: -164.925828 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -612.113957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.113957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.298375 (E_RNA) where: Base-Base interactions energy: -446.759 where: short stacking energy: -170.962 Base-Backbone interact. energy: -0.001 local terms energy: -165.538775 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -596.472530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.472530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.706108 (E_RNA) where: Base-Base interactions energy: -421.969 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.122 local terms energy: -174.614783 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -50.533 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: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -584.061251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.061251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.475767 (E_RNA) where: Base-Base interactions energy: -428.196 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.012 local terms energy: -156.267972 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -52.682 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: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -588.588592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.588592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.719668 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.005 local terms energy: -156.556890 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -547.738053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.738053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.064955 (E_RNA) where: Base-Base interactions energy: -405.996 where: short stacking energy: -155.147 Base-Backbone interact. energy: 2.221 local terms energy: -144.289391 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -43.603 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: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -574.495960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.495960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.741479 (E_RNA) where: Base-Base interactions energy: -424.094 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.003 local terms energy: -152.887052 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -508.693356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.693356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.721343 (E_RNA) where: Base-Base interactions energy: -369.535 where: short stacking energy: -137.359 Base-Backbone interact. energy: -1.285 local terms energy: -138.901960 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -40.525 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: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -512.736284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.736284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.388016 (E_RNA) where: Base-Base interactions energy: -387.004 where: short stacking energy: -144.918 Base-Backbone interact. energy: 4.027 local terms energy: -130.410973 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -40.015 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: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -482.340781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.340781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.537583 (E_RNA) where: Base-Base interactions energy: -356.511 where: short stacking energy: -125.988 Base-Backbone interact. energy: -1.160 local terms energy: -126.866316 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 2.197 (S_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: 151 Temperature: 0.900000 Total energy: -621.030824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.030824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.195878 (E_RNA) where: Base-Base interactions energy: -453.179 where: short stacking energy: -176.099 Base-Backbone interact. energy: -0.000 local terms energy: -168.016459 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -49.306 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: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -606.061840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.061840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.270799 (E_RNA) where: Base-Base interactions energy: -443.424 where: short stacking energy: -175.960 Base-Backbone interact. energy: -0.001 local terms energy: -162.845843 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -51.867 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: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -596.279574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.279574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.348821 (E_RNA) where: Base-Base interactions energy: -431.954 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.003 local terms energy: -164.391457 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -51.051 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: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -586.639990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.639990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.063699 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.003 local terms energy: -157.595957 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -581.765812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.765812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.498494 (E_RNA) where: Base-Base interactions energy: -431.999 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.001 local terms energy: -150.497983 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -50.320 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: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -559.009018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.009018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.451625 (E_RNA) where: Base-Base interactions energy: -420.259 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.721 local terms energy: -139.135263 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.443 (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: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -561.717840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.717840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.207984 (E_RNA) where: Base-Base interactions energy: -407.683 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.003 local terms energy: -156.025144 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -512.738881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.738881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.865002 (E_RNA) where: Base-Base interactions energy: -380.397 where: short stacking energy: -148.165 Base-Backbone interact. energy: 0.317 local terms energy: -137.785028 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -497.515397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.515397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.216089 (E_RNA) where: Base-Base interactions energy: -365.329 where: short stacking energy: -136.170 Base-Backbone interact. energy: -0.482 local terms energy: -134.404297 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -473.202598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.202598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.272422 (E_RNA) where: Base-Base interactions energy: -350.777 where: short stacking energy: -134.441 Base-Backbone interact. energy: -0.441 local terms energy: -126.269885 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -609.387549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.387549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.740895 (E_RNA) where: Base-Base interactions energy: -445.566 where: short stacking energy: -172.563 Base-Backbone interact. energy: -0.000 local terms energy: -164.588264 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -607.010220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.010220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.144445 (E_RNA) where: Base-Base interactions energy: -442.002 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.000 local terms energy: -165.141763 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -49.845 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: 152 Temperature: 1.000000 Total energy: -589.524447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.524447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.639367 (E_RNA) where: Base-Base interactions energy: -439.439 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.006 local terms energy: -152.406214 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -599.019960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.019960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.314262 (E_RNA) where: Base-Base interactions energy: -441.324 where: short stacking energy: -172.477 Base-Backbone interact. energy: -0.000 local terms energy: -157.989905 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -580.829522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.829522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.232831 (E_RNA) where: Base-Base interactions energy: -417.875 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.001 local terms energy: -163.356766 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -50.799 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: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -575.714255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.714255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.747533 (E_RNA) where: Base-Base interactions energy: -422.069 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.001 local terms energy: -156.280769 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.603 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -569.762387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.762387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.199315 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.046 local terms energy: -145.341916 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -497.720025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.720025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.096789 (E_RNA) where: Base-Base interactions energy: -367.250 where: short stacking energy: -138.957 Base-Backbone interact. energy: 1.632 local terms energy: -138.478149 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 6.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -515.992700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.992700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.358526 (E_RNA) where: Base-Base interactions energy: -376.930 where: short stacking energy: -136.291 Base-Backbone interact. energy: 1.457 local terms energy: -141.885030 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 1.366 (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: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -488.314101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.314101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.617778 (E_RNA) where: Base-Base interactions energy: -362.138 where: short stacking energy: -137.183 Base-Backbone interact. energy: -1.263 local terms energy: -128.542501 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -613.254337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.254337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.337309 (E_RNA) where: Base-Base interactions energy: -451.102 where: short stacking energy: -177.776 Base-Backbone interact. energy: -0.000 local terms energy: -162.235420 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -603.593140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.593140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.980353 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -171.461 Base-Backbone interact. energy: -0.002 local terms energy: -171.797090 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -605.085586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.085586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.455360 (E_RNA) where: Base-Base interactions energy: -447.415 where: short stacking energy: -178.301 Base-Backbone interact. energy: -0.009 local terms energy: -158.031400 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -49.803 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: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -591.864932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.864932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.010026 (E_RNA) where: Base-Base interactions energy: -433.895 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.001 local terms energy: -158.113492 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -587.880946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.880946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.285207 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.577 local terms energy: -149.132885 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -48.540 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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -585.574880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.574880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.619291 (E_RNA) where: Base-Base interactions energy: -434.726 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.001 local terms energy: -150.892772 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -576.347744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.347744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.566866 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.011 local terms energy: -143.405446 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -508.119808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.119808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.162679 (E_RNA) where: Base-Base interactions energy: -371.060 where: short stacking energy: -133.781 Base-Backbone interact. energy: -0.081 local terms energy: -138.021392 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -504.539146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.539146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.125247 (E_RNA) where: Base-Base interactions energy: -378.788 where: short stacking energy: -138.213 Base-Backbone interact. energy: -0.481 local terms energy: -128.855975 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -487.130036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.130036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.721521 (E_RNA) where: Base-Base interactions energy: -360.738 where: short stacking energy: -131.137 Base-Backbone interact. energy: 0.461 local terms energy: -131.579235 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -607.039956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.039956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.327483 (E_RNA) where: Base-Base interactions energy: -443.535 where: short stacking energy: -175.376 Base-Backbone interact. energy: -0.001 local terms energy: -165.725844 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -606.781463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.781463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.915574 (E_RNA) where: Base-Base interactions energy: -442.966 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.000 local terms energy: -164.112300 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -601.661397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.661397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.857902 (E_RNA) where: Base-Base interactions energy: -439.555 where: short stacking energy: -174.338 Base-Backbone interact. energy: -0.003 local terms energy: -162.299184 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -51.261 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: 154 Temperature: 1.050000 Total energy: -587.784034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.784034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.903381 (E_RNA) where: Base-Base interactions energy: -434.339 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.011 local terms energy: -153.553648 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -48.027 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: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -573.380973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.380973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.713154 (E_RNA) where: Base-Base interactions energy: -423.837 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.008 local terms energy: -154.637701 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.770 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -568.926727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.926727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.176384 (E_RNA) where: Base-Base interactions energy: -417.797 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.001 local terms energy: -151.378638 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -579.795936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.795936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.996714 (E_RNA) where: Base-Base interactions energy: -425.907 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.001 local terms energy: -154.243117 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -505.410034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.410034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.099813 (E_RNA) where: Base-Base interactions energy: -376.557 where: short stacking energy: -148.863 Base-Backbone interact. energy: 2.697 local terms energy: -137.240296 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -502.147616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.147616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.100084 (E_RNA) where: Base-Base interactions energy: -381.532 where: short stacking energy: -143.872 Base-Backbone interact. energy: -0.242 local terms energy: -123.325654 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -499.889410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.889410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.889235 (E_RNA) where: Base-Base interactions energy: -359.397 where: short stacking energy: -134.055 Base-Backbone interact. energy: -0.320 local terms energy: -142.172527 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -616.347452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.347452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.496440 (E_RNA) where: Base-Base interactions energy: -447.593 where: short stacking energy: -172.408 Base-Backbone interact. energy: -0.000 local terms energy: -170.417163 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -610.222620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.222620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.435492 (E_RNA) where: Base-Base interactions energy: -445.845 where: short stacking energy: -174.634 Base-Backbone interact. energy: -0.001 local terms energy: -164.588954 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -599.652374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.652374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.752437 (E_RNA) where: Base-Base interactions energy: -440.124 where: short stacking energy: -171.599 Base-Backbone interact. energy: -0.820 local terms energy: -158.807916 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -576.590060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.590060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.003305 (E_RNA) where: Base-Base interactions energy: -438.864 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.001 local terms energy: -139.170559 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -580.721627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.721627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.849066 (E_RNA) where: Base-Base interactions energy: -434.379 where: short stacking energy: -171.884 Base-Backbone interact. energy: -0.058 local terms energy: -146.411513 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.146 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: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -581.831671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.831671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.167182 (E_RNA) where: Base-Base interactions energy: -429.035 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.013 local terms energy: -156.003477 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.885 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -575.433121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.433121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.708041 (E_RNA) where: Base-Base interactions energy: -428.599 where: short stacking energy: -168.016 Base-Backbone interact. energy: 0.970 local terms energy: -148.078267 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -49.523 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: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -493.872032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.872032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.516094 (E_RNA) where: Base-Base interactions energy: -373.104 where: short stacking energy: -136.979 Base-Backbone interact. energy: 1.824 local terms energy: -125.235801 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -507.693814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.693814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.681582 (E_RNA) where: Base-Base interactions energy: -380.998 where: short stacking energy: -139.614 Base-Backbone interact. energy: 2.069 local terms energy: -129.752654 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -503.361437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.361437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.792333 (E_RNA) where: Base-Base interactions energy: -371.307 where: short stacking energy: -132.948 Base-Backbone interact. energy: 0.890 local terms energy: -134.375122 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -41.158 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: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -608.363407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.363407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.801589 (E_RNA) where: Base-Base interactions energy: -443.836 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.280 local terms energy: -164.686291 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -603.072947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.072947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.254346 (E_RNA) where: Base-Base interactions energy: -440.761 where: short stacking energy: -170.787 Base-Backbone interact. energy: -0.241 local terms energy: -162.251761 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -596.855292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.855292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.103273 (E_RNA) where: Base-Base interactions energy: -451.340 where: short stacking energy: -175.247 Base-Backbone interact. energy: -0.124 local terms energy: -146.454048 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -582.991320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.991320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.430318 (E_RNA) where: Base-Base interactions energy: -434.627 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.004 local terms energy: -150.948485 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -576.034678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.034678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.578055 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.044 local terms energy: -150.834923 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -573.493812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.493812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.718035 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.005 local terms energy: -148.224523 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -558.479443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.479443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.645744 (E_RNA) where: Base-Base interactions energy: -422.574 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.206 local terms energy: -135.866384 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -50.863 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: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -502.995642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.995642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.055539 (E_RNA) where: Base-Base interactions energy: -373.164 where: short stacking energy: -139.137 Base-Backbone interact. energy: -0.401 local terms energy: -133.490814 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -500.935874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.935874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.772939 (E_RNA) where: Base-Base interactions energy: -370.729 where: short stacking energy: -131.834 Base-Backbone interact. energy: 2.069 local terms energy: -135.113408 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -516.939591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.939591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.310817 (E_RNA) where: Base-Base interactions energy: -391.467 where: short stacking energy: -142.958 Base-Backbone interact. energy: 0.656 local terms energy: -128.500226 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -606.304599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.304599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.463469 (E_RNA) where: Base-Base interactions energy: -442.902 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.001 local terms energy: -163.560833 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -52.449 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: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -612.826620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.826620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.020426 (E_RNA) where: Base-Base interactions energy: -447.831 where: short stacking energy: -173.742 Base-Backbone interact. energy: -0.005 local terms energy: -165.184831 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -51.002 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: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -601.440311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.440311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.612570 (E_RNA) where: Base-Base interactions energy: -439.925 where: short stacking energy: -171.484 Base-Backbone interact. energy: -0.041 local terms energy: -161.737974 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -588.932321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.932321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.176545 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.082 local terms energy: -165.715270 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -49.962 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: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -582.686011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.686011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.292188 (E_RNA) where: Base-Base interactions energy: -430.576 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.001 local terms energy: -152.720319 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -585.591192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.591192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.807603 (E_RNA) where: Base-Base interactions energy: -439.124 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.010 local terms energy: -146.673905 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -49.842 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: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -564.166914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.166914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.603335 (E_RNA) where: Base-Base interactions energy: -423.525 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.002 local terms energy: -141.076311 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -46.098 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: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -507.676754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.676754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.346734 (E_RNA) where: Base-Base interactions energy: -390.102 where: short stacking energy: -140.712 Base-Backbone interact. energy: 0.001 local terms energy: -118.245194 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -487.536640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.536640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.035042 (E_RNA) where: Base-Base interactions energy: -363.446 where: short stacking energy: -127.078 Base-Backbone interact. energy: 0.454 local terms energy: -126.043022 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -489.917747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.917747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.787389 (E_RNA) where: Base-Base interactions energy: -357.173 where: short stacking energy: -136.575 Base-Backbone interact. energy: 1.027 local terms energy: -138.641821 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -607.294859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.294859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.479964 (E_RNA) where: Base-Base interactions energy: -448.266 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.000 local terms energy: -159.213593 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -47.863 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: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -601.031986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.031986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.257450 (E_RNA) where: Base-Base interactions energy: -436.568 where: short stacking energy: -167.042 Base-Backbone interact. energy: -0.241 local terms energy: -164.449077 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -49.529 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: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -595.881227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.881227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.316415 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.001 local terms energy: -164.767769 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -591.118398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.118398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.295817 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.126 local terms energy: -157.063228 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -49.775 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: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -572.815389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.815389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.414143 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.001 local terms energy: -150.293126 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -573.621802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.621802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.670109 (E_RNA) where: Base-Base interactions energy: -432.396 where: short stacking energy: -164.987 Base-Backbone interact. energy: 1.994 local terms energy: -143.781861 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -558.464850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.464850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.787472 (E_RNA) where: Base-Base interactions energy: -417.144 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.066 local terms energy: -141.576880 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -48.309 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: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -509.165969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.165969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.055038 (E_RNA) where: Base-Base interactions energy: -379.308 where: short stacking energy: -138.599 Base-Backbone interact. energy: 0.101 local terms energy: -130.847190 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -503.155827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.155827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.103314 (E_RNA) where: Base-Base interactions energy: -371.742 where: short stacking energy: -144.512 Base-Backbone interact. energy: 0.094 local terms energy: -137.454437 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 5.947 (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: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -481.909354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.909354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.170041 (E_RNA) where: Base-Base interactions energy: -369.512 where: short stacking energy: -139.794 Base-Backbone interact. energy: 0.263 local terms energy: -115.921251 where: bonds (distance) C4'-P energy: -11.273 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -608.934612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.934612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.063601 (E_RNA) where: Base-Base interactions energy: -441.545 where: short stacking energy: -173.885 Base-Backbone interact. energy: -0.047 local terms energy: -167.471936 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -51.046 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: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -600.326711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.326711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.497271 (E_RNA) where: Base-Base interactions energy: -438.756 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.002 local terms energy: -161.738415 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -613.694986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.694986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.932787 (E_RNA) where: Base-Base interactions energy: -450.147 where: short stacking energy: -175.800 Base-Backbone interact. energy: -0.000 local terms energy: -163.785814 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -589.027624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.027624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.198548 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.001 local terms energy: -157.324100 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -584.832016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.832016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499440 (E_RNA) where: Base-Base interactions energy: -425.559 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.002 local terms energy: -159.938392 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -49.906 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: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -570.935039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.935039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.029325 (E_RNA) where: Base-Base interactions energy: -426.765 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.157 local terms energy: -144.107349 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -577.298284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.298284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.961803 (E_RNA) where: Base-Base interactions energy: -429.911 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.313 local terms energy: -148.123163 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -507.594110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.594110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.689448 (E_RNA) where: Base-Base interactions energy: -368.795 where: short stacking energy: -133.836 Base-Backbone interact. energy: -0.697 local terms energy: -139.197070 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -514.152856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.152856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.746964 (E_RNA) where: Base-Base interactions energy: -386.239 where: short stacking energy: -137.028 Base-Backbone interact. energy: -0.327 local terms energy: -128.180713 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -495.293084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.293084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.347183 (E_RNA) where: Base-Base interactions energy: -372.690 where: short stacking energy: -143.598 Base-Backbone interact. energy: 1.200 local terms energy: -125.857507 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -612.324814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.324814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.560558 (E_RNA) where: Base-Base interactions energy: -439.863 where: short stacking energy: -172.771 Base-Backbone interact. energy: -0.261 local terms energy: -172.436092 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -51.834 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: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -602.223468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.223468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.585464 (E_RNA) where: Base-Base interactions energy: -446.433 where: short stacking energy: -173.910 Base-Backbone interact. energy: -0.001 local terms energy: -156.151662 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -588.408899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.408899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.632739 (E_RNA) where: Base-Base interactions energy: -434.624 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.000 local terms energy: -154.007984 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -49.339 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: 160 Temperature: 1.050000 Total energy: -592.038432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.038432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.224749 (E_RNA) where: Base-Base interactions energy: -435.087 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.002 local terms energy: -157.135584 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -50.567 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: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -591.784875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.784875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.950494 (E_RNA) where: Base-Base interactions energy: -437.498 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.005 local terms energy: -154.447572 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -50.728 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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -580.411431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.411431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.127518 (E_RNA) where: Base-Base interactions energy: -422.736 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.414 local terms energy: -157.977137 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -572.821750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.821750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.058462 (E_RNA) where: Base-Base interactions energy: -434.031 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.001 local terms energy: -139.573383 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -491.500777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.500777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.208397 (E_RNA) where: Base-Base interactions energy: -365.016 where: short stacking energy: -127.594 Base-Backbone interact. energy: -0.134 local terms energy: -131.147610 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -497.234833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.234833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.114742 (E_RNA) where: Base-Base interactions energy: -378.968 where: short stacking energy: -137.714 Base-Backbone interact. energy: -0.459 local terms energy: -118.687736 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -493.862256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.862256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.649101 (E_RNA) where: Base-Base interactions energy: -370.641 where: short stacking energy: -140.313 Base-Backbone interact. energy: -1.066 local terms energy: -122.942065 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -42.090 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: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -610.838808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.838808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.105909 (E_RNA) where: Base-Base interactions energy: -441.869 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.000 local terms energy: -169.236274 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -604.733326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.733326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.427680 (E_RNA) where: Base-Base interactions energy: -435.542 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.001 local terms energy: -169.884510 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -51.762 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: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -594.391759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.391759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.553002 (E_RNA) where: Base-Base interactions energy: -433.116 where: short stacking energy: -164.008 Base-Backbone interact. energy: 3.021 local terms energy: -164.457969 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -51.513 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: 161 Temperature: 1.050000 Total energy: -595.571817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.571817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.132178 (E_RNA) where: Base-Base interactions energy: -430.881 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.024 local terms energy: -165.227047 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -588.521257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.521257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.912453 (E_RNA) where: Base-Base interactions energy: -431.582 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.002 local terms energy: -157.328544 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -23.576 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: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -578.481875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.481875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.922257 (E_RNA) where: Base-Base interactions energy: -426.490 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.012 local terms energy: -152.420280 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -576.026831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.026831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.740417 (E_RNA) where: Base-Base interactions energy: -426.399 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.001 local terms energy: -150.340730 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -500.412932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.412932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.927698 (E_RNA) where: Base-Base interactions energy: -368.744 where: short stacking energy: -143.936 Base-Backbone interact. energy: 1.632 local terms energy: -134.816377 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -475.054011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.054011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.959179 (E_RNA) where: Base-Base interactions energy: -359.046 where: short stacking energy: -130.135 Base-Backbone interact. energy: 2.246 local terms energy: -119.159528 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -482.655583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.655583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.881692 (E_RNA) where: Base-Base interactions energy: -364.671 where: short stacking energy: -136.650 Base-Backbone interact. energy: -0.174 local terms energy: -120.037264 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -613.743332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.743332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.861489 (E_RNA) where: Base-Base interactions energy: -448.699 where: short stacking energy: -176.985 Base-Backbone interact. energy: -0.001 local terms energy: -165.161010 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -50.878 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: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -603.620725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.620725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.650454 (E_RNA) where: Base-Base interactions energy: -440.203 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.001 local terms energy: -163.537797 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -591.155729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.155729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.498342 (E_RNA) where: Base-Base interactions energy: -426.719 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.009 local terms energy: -164.770372 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -593.950747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.950747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.385417 (E_RNA) where: Base-Base interactions energy: -428.764 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.004 local terms energy: -165.617429 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -50.035 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: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -586.638707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.638707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.761875 (E_RNA) where: Base-Base interactions energy: -435.797 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.001 local terms energy: -151.101135 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.123 (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: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -569.875782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.875782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.496685 (E_RNA) where: Base-Base interactions energy: -427.148 where: short stacking energy: -170.428 Base-Backbone interact. energy: -0.157 local terms energy: -143.442070 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.621 (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: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -579.214123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.214123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.911649 (E_RNA) where: Base-Base interactions energy: -422.048 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.002 local terms energy: -157.861784 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.244 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: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -502.603471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.603471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.409611 (E_RNA) where: Base-Base interactions energy: -376.498 where: short stacking energy: -140.790 Base-Backbone interact. energy: 0.872 local terms energy: -129.784004 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -500.264507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.264507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.470787 (E_RNA) where: Base-Base interactions energy: -364.606 where: short stacking energy: -139.335 Base-Backbone interact. energy: -0.659 local terms energy: -136.206123 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -40.129 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: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -468.275329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.275329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.726380 (E_RNA) where: Base-Base interactions energy: -342.723 where: short stacking energy: -130.791 Base-Backbone interact. energy: 1.191 local terms energy: -129.194832 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -615.439459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.439459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.673273 (E_RNA) where: Base-Base interactions energy: -449.291 where: short stacking energy: -175.111 Base-Backbone interact. energy: -0.002 local terms energy: -166.380820 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -48.997 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: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -610.559751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.559751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.713525 (E_RNA) where: Base-Base interactions energy: -445.412 where: short stacking energy: -173.949 Base-Backbone interact. energy: -0.124 local terms energy: -165.177827 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -52.354 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: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -594.093371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.093371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.332829 (E_RNA) where: Base-Base interactions energy: -438.019 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.002 local terms energy: -156.311977 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -48.830 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: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -587.872867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.872867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.130111 (E_RNA) where: Base-Base interactions energy: -432.088 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.002 local terms energy: -156.039950 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -581.506815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.506815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.689717 (E_RNA) where: Base-Base interactions energy: -427.413 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.003 local terms energy: -154.273451 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -48.168 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: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -572.724339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.724339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010424 (E_RNA) where: Base-Base interactions energy: -425.720 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.001 local terms energy: -147.288747 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -48.488 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: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -572.058786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.058786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.172036 (E_RNA) where: Base-Base interactions energy: -427.668 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.008 local terms energy: -144.495720 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -47.597 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: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -520.997560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.997560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.825010 (E_RNA) where: Base-Base interactions energy: -391.263 where: short stacking energy: -141.293 Base-Backbone interact. energy: 0.074 local terms energy: -130.636684 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -489.440481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.440481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.747080 (E_RNA) where: Base-Base interactions energy: -360.733 where: short stacking energy: -137.647 Base-Backbone interact. energy: -0.906 local terms energy: -131.108323 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -462.841827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.841827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.092313 (E_RNA) where: Base-Base interactions energy: -348.432 where: short stacking energy: -121.862 Base-Backbone interact. energy: 1.538 local terms energy: -118.197924 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -618.135999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.135999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.329787 (E_RNA) where: Base-Base interactions energy: -449.298 where: short stacking energy: -175.028 Base-Backbone interact. energy: -0.000 local terms energy: -169.031582 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -52.947 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: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -610.266963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.266963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.536393 (E_RNA) where: Base-Base interactions energy: -452.281 where: short stacking energy: -173.352 Base-Backbone interact. energy: -0.002 local terms energy: -159.315956 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -601.977346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.977346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.265853 (E_RNA) where: Base-Base interactions energy: -437.683 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.047 local terms energy: -164.536056 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -49.329 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: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -594.807759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.807759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.030472 (E_RNA) where: Base-Base interactions energy: -434.472 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.002 local terms energy: -160.556213 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -49.357 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: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -578.050473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.050473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.317805 (E_RNA) where: Base-Base interactions energy: -426.911 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.000 local terms energy: -151.406762 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -582.417254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.417254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.532406 (E_RNA) where: Base-Base interactions energy: -422.079 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.045 local terms energy: -160.408044 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -48.796 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: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -563.341247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.341247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.523289 (E_RNA) where: Base-Base interactions energy: -419.540 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.211 local terms energy: -143.771876 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -514.011144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.011144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.718678 (E_RNA) where: Base-Base interactions energy: -388.563 where: short stacking energy: -147.130 Base-Backbone interact. energy: 1.765 local terms energy: -127.920995 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -499.110409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.110409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.724452 (E_RNA) where: Base-Base interactions energy: -374.614 where: short stacking energy: -148.113 Base-Backbone interact. energy: -0.567 local terms energy: -128.543117 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -486.044543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.044543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.337443 (E_RNA) where: Base-Base interactions energy: -373.413 where: short stacking energy: -137.608 Base-Backbone interact. energy: 0.501 local terms energy: -119.426071 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 6.293 (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: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -615.657533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.657533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.755944 (E_RNA) where: Base-Base interactions energy: -452.144 where: short stacking energy: -177.327 Base-Backbone interact. energy: -0.001 local terms energy: -163.610593 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -605.712308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.712308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.817493 (E_RNA) where: Base-Base interactions energy: -443.353 where: short stacking energy: -174.067 Base-Backbone interact. energy: -0.004 local terms energy: -162.460605 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -605.059050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.059050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.117435 (E_RNA) where: Base-Base interactions energy: -444.684 where: short stacking energy: -173.667 Base-Backbone interact. energy: -0.000 local terms energy: -160.783529 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -587.389258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.389258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.696776 (E_RNA) where: Base-Base interactions energy: -426.273 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.004 local terms energy: -161.419739 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -48.828 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: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -579.470966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.470966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.726294 (E_RNA) where: Base-Base interactions energy: -435.389 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.008 local terms energy: -144.328844 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.975 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: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -575.256515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.256515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.435146 (E_RNA) where: Base-Base interactions energy: -422.956 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.001 local terms energy: -152.478615 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -571.963983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.963983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.229537 (E_RNA) where: Base-Base interactions energy: -412.619 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.290 local terms energy: -159.320243 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -47.607 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: 165 Temperature: 1.250000 Total energy: -488.081273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.081273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.749298 (E_RNA) where: Base-Base interactions energy: -362.593 where: short stacking energy: -135.838 Base-Backbone interact. energy: -0.666 local terms energy: -128.490207 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -506.787832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.787832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.574411 (E_RNA) where: Base-Base interactions energy: -396.476 where: short stacking energy: -146.698 Base-Backbone interact. energy: -1.472 local terms energy: -109.626284 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -8.659 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -36.888 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: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -485.793327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.793327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.219888 (E_RNA) where: Base-Base interactions energy: -365.844 where: short stacking energy: -129.199 Base-Backbone interact. energy: 0.738 local terms energy: -122.114010 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -620.829624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.829624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.973965 (E_RNA) where: Base-Base interactions energy: -449.096 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.587 local terms energy: -171.290645 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -605.361329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.361329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.505988 (E_RNA) where: Base-Base interactions energy: -444.036 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.241 local terms energy: -161.229752 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -48.921 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: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -598.261086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.261086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.547281 (E_RNA) where: Base-Base interactions energy: -437.145 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.042 local terms energy: -161.359905 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -595.255760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.255760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.299977 (E_RNA) where: Base-Base interactions energy: -442.596 where: short stacking energy: -171.445 Base-Backbone interact. energy: -0.004 local terms energy: -152.700259 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -596.209107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.209107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.354127 (E_RNA) where: Base-Base interactions energy: -437.975 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.289 local terms energy: -158.090746 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -50.838 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: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -568.244672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.244672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.505604 (E_RNA) where: Base-Base interactions energy: -423.592 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.280 local terms energy: -144.633347 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -48.788 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: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -557.354767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.354767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.531543 (E_RNA) where: Base-Base interactions energy: -417.027 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.009 local terms energy: -140.494796 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -49.841 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: 166 Temperature: 1.250000 Total energy: -504.124992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.124992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.118667 (E_RNA) where: Base-Base interactions energy: -375.781 where: short stacking energy: -139.213 Base-Backbone interact. energy: -0.006 local terms energy: -129.331282 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -489.843281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.843281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.840477 (E_RNA) where: Base-Base interactions energy: -361.426 where: short stacking energy: -129.948 Base-Backbone interact. energy: 1.672 local terms energy: -132.086212 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -32.066 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -485.390006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.390006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.983590 (E_RNA) where: Base-Base interactions energy: -361.575 where: short stacking energy: -122.949 Base-Backbone interact. energy: -0.140 local terms energy: -127.267930 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 3.594 (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: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -614.489511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.489511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.826481 (E_RNA) where: Base-Base interactions energy: -444.478 where: short stacking energy: -175.945 Base-Backbone interact. energy: -0.003 local terms energy: -170.346147 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -608.729401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.729401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.918762 (E_RNA) where: Base-Base interactions energy: -441.576 where: short stacking energy: -172.063 Base-Backbone interact. energy: 0.553 local terms energy: -167.895944 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -48.815 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: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -597.341264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.341264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.503241 (E_RNA) where: Base-Base interactions energy: -437.484 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.001 local terms energy: -160.018259 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -51.141 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: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -592.781021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.781021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.137057 (E_RNA) where: Base-Base interactions energy: -427.666 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.001 local terms energy: -165.470265 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -51.803 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: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -584.101643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.101643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.161875 (E_RNA) where: Base-Base interactions energy: -435.836 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.001 local terms energy: -148.325529 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -49.935 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: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -569.829339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.829339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.169788 (E_RNA) where: Base-Base interactions energy: -407.939 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.010 local terms energy: -162.221138 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -49.688 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: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -584.676095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.676095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.222562 (E_RNA) where: Base-Base interactions energy: -427.716 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.000 local terms energy: -157.505959 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -503.555346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.555346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.293477 (E_RNA) where: Base-Base interactions energy: -378.168 where: short stacking energy: -134.825 Base-Backbone interact. energy: 0.417 local terms energy: -130.541645 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -489.856715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.856715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.143129 (E_RNA) where: Base-Base interactions energy: -359.054 where: short stacking energy: -134.184 Base-Backbone interact. energy: 1.356 local terms energy: -133.445510 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -496.757798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.757798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.438118 (E_RNA) where: Base-Base interactions energy: -373.656 where: short stacking energy: -143.070 Base-Backbone interact. energy: -0.348 local terms energy: -126.434409 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 3.680 (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: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -612.563365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.563365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.859684 (E_RNA) where: Base-Base interactions energy: -455.618 where: short stacking energy: -175.699 Base-Backbone interact. energy: -0.001 local terms energy: -157.240572 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -51.906 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: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -601.185764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.185764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.481697 (E_RNA) where: Base-Base interactions energy: -434.721 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.157 local terms energy: -166.603454 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -600.352401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.352401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.369732 (E_RNA) where: Base-Base interactions energy: -437.133 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.010 local terms energy: -163.227125 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -52.550 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -594.336615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.336615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.423473 (E_RNA) where: Base-Base interactions energy: -430.949 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.173 local terms energy: -163.302108 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -52.570 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: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -579.551131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.551131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.092866 (E_RNA) where: Base-Base interactions energy: -421.883 where: short stacking energy: -167.268 Base-Backbone interact. energy: -0.001 local terms energy: -158.209001 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -49.783 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: 168 Temperature: 1.150000 Total energy: -575.895256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.895256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.084030 (E_RNA) where: Base-Base interactions energy: -420.293 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.002 local terms energy: -155.789600 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -50.062 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: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -503.411153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.411153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.149837 (E_RNA) where: Base-Base interactions energy: -369.782 where: short stacking energy: -132.340 Base-Backbone interact. energy: -0.530 local terms energy: -137.837907 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -40.186 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: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -563.256974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.256974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.369498 (E_RNA) where: Base-Base interactions energy: -411.615 where: short stacking energy: -156.059 Base-Backbone interact. energy: -0.001 local terms energy: -151.753438 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -498.963353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.963353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.296594 (E_RNA) where: Base-Base interactions energy: -378.363 where: short stacking energy: -140.790 Base-Backbone interact. energy: -2.144 local terms energy: -121.789354 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -477.656278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.656278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.565529 (E_RNA) where: Base-Base interactions energy: -354.465 where: short stacking energy: -133.800 Base-Backbone interact. energy: 0.155 local terms energy: -126.255115 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -607.763465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.763465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.886008 (E_RNA) where: Base-Base interactions energy: -450.479 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.001 local terms energy: -157.406594 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -51.702 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: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -605.743556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.743556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.956658 (E_RNA) where: Base-Base interactions energy: -443.020 where: short stacking energy: -174.012 Base-Backbone interact. energy: -0.002 local terms energy: -162.934825 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -51.718 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: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -596.702382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.702382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.837434 (E_RNA) where: Base-Base interactions energy: -432.077 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.018 local terms energy: -164.742263 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -48.341 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: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -586.361425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.361425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.655056 (E_RNA) where: Base-Base interactions energy: -426.127 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.239 local terms energy: -160.288969 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -49.769 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: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -577.459022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.459022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.640252 (E_RNA) where: Base-Base interactions energy: -424.480 where: short stacking energy: -165.357 Base-Backbone interact. energy: -0.000 local terms energy: -153.159943 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -517.736844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.736844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.775633 (E_RNA) where: Base-Base interactions energy: -383.415 where: short stacking energy: -137.776 Base-Backbone interact. energy: -3.098 local terms energy: -135.262926 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -571.151279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.151279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.314475 (E_RNA) where: Base-Base interactions energy: -428.540 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.001 local terms energy: -142.774368 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -47.718 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: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -556.023899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.023899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.241109 (E_RNA) where: Base-Base interactions energy: -408.506 where: short stacking energy: -154.473 Base-Backbone interact. energy: -0.000 local terms energy: -147.734865 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -510.911280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.911280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.813103 (E_RNA) where: Base-Base interactions energy: -383.034 where: short stacking energy: -146.782 Base-Backbone interact. energy: 2.923 local terms energy: -136.701629 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -487.629297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.629297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.763942 (E_RNA) where: Base-Base interactions energy: -350.409 where: short stacking energy: -132.104 Base-Backbone interact. energy: 0.061 local terms energy: -144.415815 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 7.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -605.414536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.414536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.755135 (E_RNA) where: Base-Base interactions energy: -439.755 where: short stacking energy: -170.314 Base-Backbone interact. energy: -0.003 local terms energy: -165.997525 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -599.658771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.658771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.754252 (E_RNA) where: Base-Base interactions energy: -441.332 where: short stacking energy: -166.388 Base-Backbone interact. energy: 0.319 local terms energy: -158.740731 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -606.714256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.714256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.916095 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.000 local terms energy: -171.304489 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -593.515408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.515408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.882558 (E_RNA) where: Base-Base interactions energy: -436.811 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.042 local terms energy: -157.029447 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -50.443 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: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -578.720476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.720476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.148672 (E_RNA) where: Base-Base interactions energy: -429.801 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.001 local terms energy: -150.301418 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -528.393989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.393989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.277894 (E_RNA) where: Base-Base interactions energy: -388.627 where: short stacking energy: -144.886 Base-Backbone interact. energy: 1.563 local terms energy: -142.214235 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -576.416093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.416093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.536172 (E_RNA) where: Base-Base interactions energy: -428.139 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.002 local terms energy: -148.395356 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -46.871 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: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -565.254323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.254323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.744193 (E_RNA) where: Base-Base interactions energy: -417.421 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.002 local terms energy: -148.322119 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -46.486 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: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -495.910263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.910263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.915179 (E_RNA) where: Base-Base interactions energy: -361.361 where: short stacking energy: -131.539 Base-Backbone interact. energy: -0.640 local terms energy: -137.250181 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -498.570137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.570137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.158130 (E_RNA) where: Base-Base interactions energy: -381.550 where: short stacking energy: -137.663 Base-Backbone interact. energy: 3.550 local terms energy: -121.158189 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -38.527 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: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -613.364470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.364470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.527379 (E_RNA) where: Base-Base interactions energy: -447.571 where: short stacking energy: -171.986 Base-Backbone interact. energy: -0.000 local terms energy: -165.956274 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -605.147201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.147201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.408653 (E_RNA) where: Base-Base interactions energy: -442.680 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.000 local terms energy: -162.727980 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -593.733644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.733644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.873775 (E_RNA) where: Base-Base interactions energy: -434.343 where: short stacking energy: -164.438 Base-Backbone interact. energy: 0.035 local terms energy: -159.565375 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -591.054510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.054510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.293449 (E_RNA) where: Base-Base interactions energy: -430.105 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.002 local terms energy: -161.186352 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -51.132 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: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -578.968831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.968831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.100473 (E_RNA) where: Base-Base interactions energy: -435.494 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.030 local terms energy: -143.575910 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -569.198385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.198385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.429553 (E_RNA) where: Base-Base interactions energy: -418.284 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.000 local terms energy: -151.145269 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -49.726 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: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -520.731495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.731495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.448469 (E_RNA) where: Base-Base interactions energy: -378.477 where: short stacking energy: -137.846 Base-Backbone interact. energy: -1.881 local terms energy: -141.090994 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -555.038745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.038745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.372657 (E_RNA) where: Base-Base interactions energy: -414.828 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.001 local terms energy: -140.543888 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -48.052 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: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -501.722073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.722073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.424608 (E_RNA) where: Base-Base interactions energy: -367.956 where: short stacking energy: -135.635 Base-Backbone interact. energy: -0.309 local terms energy: -134.158674 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -511.702436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.702436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.372620 (E_RNA) where: Base-Base interactions energy: -382.395 where: short stacking energy: -136.357 Base-Backbone interact. energy: 1.812 local terms energy: -131.790248 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -608.897203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.897203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.092177 (E_RNA) where: Base-Base interactions energy: -445.067 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.002 local terms energy: -164.022924 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -50.737 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: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -611.632775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.632775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.755295 (E_RNA) where: Base-Base interactions energy: -438.799 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.001 local terms energy: -172.954853 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -51.488 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: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -592.494812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.494812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.816843 (E_RNA) where: Base-Base interactions energy: -425.923 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.045 local terms energy: -166.848880 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -587.906116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.906116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.293077 (E_RNA) where: Base-Base interactions energy: -428.853 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.001 local terms energy: -159.439055 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -587.741195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.741195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.030234 (E_RNA) where: Base-Base interactions energy: -429.259 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.001 local terms energy: -158.770429 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -51.998 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: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -578.499926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.499926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.949473 (E_RNA) where: Base-Base interactions energy: -431.126 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.003 local terms energy: -147.821058 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -567.293160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.293160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.950060 (E_RNA) where: Base-Base interactions energy: -416.290 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.242 local terms energy: -151.418130 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -512.807151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.807151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.113363 (E_RNA) where: Base-Base interactions energy: -382.290 where: short stacking energy: -140.817 Base-Backbone interact. energy: 2.140 local terms energy: -133.962840 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -523.910519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.910519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.326720 (E_RNA) where: Base-Base interactions energy: -403.815 where: short stacking energy: -154.464 Base-Backbone interact. energy: 1.878 local terms energy: -122.389740 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -507.734852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.734852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.119216 (E_RNA) where: Base-Base interactions energy: -370.520 where: short stacking energy: -140.938 Base-Backbone interact. energy: 0.058 local terms energy: -138.755802 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -609.904973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.904973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.308472 (E_RNA) where: Base-Base interactions energy: -444.014 where: short stacking energy: -172.654 Base-Backbone interact. energy: -0.001 local terms energy: -166.292952 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -600.781680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.781680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.020977 (E_RNA) where: Base-Base interactions energy: -444.565 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.001 local terms energy: -156.569501 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -607.466022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.466022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.655273 (E_RNA) where: Base-Base interactions energy: -441.998 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.122 local terms energy: -165.534978 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -50.736 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: 173 Temperature: 1.050000 Total energy: -595.623185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.623185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.013454 (E_RNA) where: Base-Base interactions energy: -434.664 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.000 local terms energy: -161.349466 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -49.906 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: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -582.488288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.488288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.877654 (E_RNA) where: Base-Base interactions energy: -435.558 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.001 local terms energy: -147.318619 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -47.654 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: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -572.829622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.829622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.378717 (E_RNA) where: Base-Base interactions energy: -422.332 where: short stacking energy: -161.033 Base-Backbone interact. energy: 0.067 local terms energy: -151.113924 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -563.154573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.154573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.296114 (E_RNA) where: Base-Base interactions energy: -425.252 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.001 local terms energy: -138.043705 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -48.425 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: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -507.232977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.232977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.510645 (E_RNA) where: Base-Base interactions energy: -382.673 where: short stacking energy: -138.144 Base-Backbone interact. energy: -0.439 local terms energy: -127.399005 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -488.380718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.380718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.173470 (E_RNA) where: Base-Base interactions energy: -363.954 where: short stacking energy: -138.806 Base-Backbone interact. energy: 2.732 local terms energy: -128.951846 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -484.880653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.880653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.382790 (E_RNA) where: Base-Base interactions energy: -364.555 where: short stacking energy: -135.658 Base-Backbone interact. energy: -0.055 local terms energy: -122.703093 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -618.722798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.722798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.065460 (E_RNA) where: Base-Base interactions energy: -441.727 where: short stacking energy: -173.017 Base-Backbone interact. energy: -0.001 local terms energy: -177.848584 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -601.422156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.422156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.604094 (E_RNA) where: Base-Base interactions energy: -433.163 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.238 local terms energy: -168.202574 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -598.808753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.808753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.971748 (E_RNA) where: Base-Base interactions energy: -439.879 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.123 local terms energy: -158.970419 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -50.188 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: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -603.166953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.166953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.327859 (E_RNA) where: Base-Base interactions energy: -440.567 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.165 local terms energy: -162.595385 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -574.705565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.705565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.925246 (E_RNA) where: Base-Base interactions energy: -427.818 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.022 local terms energy: -147.086035 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -571.904743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.904743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.304654 (E_RNA) where: Base-Base interactions energy: -416.268 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.003 local terms energy: -156.033585 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -50.611 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: 174 Temperature: 1.200000 Total energy: -566.896243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.896243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.016932 (E_RNA) where: Base-Base interactions energy: -412.090 where: short stacking energy: -155.450 Base-Backbone interact. energy: -0.009 local terms energy: -154.918002 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -49.940 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: 174 Temperature: 1.250000 Total energy: -512.283513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.283513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.571021 (E_RNA) where: Base-Base interactions energy: -382.801 where: short stacking energy: -137.739 Base-Backbone interact. energy: -1.035 local terms energy: -130.734952 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -518.639640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.639640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.830516 (E_RNA) where: Base-Base interactions energy: -394.933 where: short stacking energy: -147.997 Base-Backbone interact. energy: 0.184 local terms energy: -124.081694 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -40.398 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: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -479.031128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.031128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.642506 (E_RNA) where: Base-Base interactions energy: -356.912 where: short stacking energy: -132.108 Base-Backbone interact. energy: 2.304 local terms energy: -125.033735 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -32.339 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: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -612.000890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.000890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.317789 (E_RNA) where: Base-Base interactions energy: -447.961 where: short stacking energy: -177.806 Base-Backbone interact. energy: -0.004 local terms energy: -164.352589 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -601.163708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.163708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.409531 (E_RNA) where: Base-Base interactions energy: -439.778 where: short stacking energy: -171.352 Base-Backbone interact. energy: -0.006 local terms energy: -161.626250 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -51.883 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: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -593.246960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.246960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.423474 (E_RNA) where: Base-Base interactions energy: -430.194 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.001 local terms energy: -163.229021 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -49.949 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: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -596.170773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.170773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.350302 (E_RNA) where: Base-Base interactions energy: -437.857 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.001 local terms energy: -158.492066 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -588.377611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.377611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.601985 (E_RNA) where: Base-Base interactions energy: -433.064 where: short stacking energy: -168.674 Base-Backbone interact. energy: 0.060 local terms energy: -155.598113 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -52.371 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: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -571.494371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.494371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.141425 (E_RNA) where: Base-Base interactions energy: -413.923 where: short stacking energy: -155.611 Base-Backbone interact. energy: -0.240 local terms energy: -157.978555 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -49.305 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: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -576.453660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.453660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.567418 (E_RNA) where: Base-Base interactions energy: -426.584 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.011 local terms energy: -149.972180 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -51.479 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: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -544.583553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.583553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.858400 (E_RNA) where: Base-Base interactions energy: -397.914 where: short stacking energy: -148.263 Base-Backbone interact. energy: -0.306 local terms energy: -146.638203 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -513.207065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.207065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.518677 (E_RNA) where: Base-Base interactions energy: -387.996 where: short stacking energy: -143.395 Base-Backbone interact. energy: 0.405 local terms energy: -128.927636 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 3.312 (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: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -486.919825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.919825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.875396 (E_RNA) where: Base-Base interactions energy: -364.809 where: short stacking energy: -135.400 Base-Backbone interact. energy: 0.374 local terms energy: -123.440585 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -606.278870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.278870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.409603 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.001 local terms energy: -169.313809 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -52.121 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: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -599.757650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.757650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.057823 (E_RNA) where: Base-Base interactions energy: -438.372 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.534 local terms energy: -161.152086 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -603.144575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.144575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.298062 (E_RNA) where: Base-Base interactions energy: -443.218 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.000 local terms energy: -160.079819 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -594.717979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.717979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.912207 (E_RNA) where: Base-Base interactions energy: -443.086 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.003 local terms energy: -151.823669 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -47.925 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: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -578.508925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.508925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.632653 (E_RNA) where: Base-Base interactions energy: -430.895 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.004 local terms energy: -147.733675 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -47.585 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: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -583.319652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.319652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.204980 (E_RNA) where: Base-Base interactions energy: -422.593 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.003 local terms energy: -161.608873 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -540.045194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.045194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.574353 (E_RNA) where: Base-Base interactions energy: -403.461 where: short stacking energy: -152.541 Base-Backbone interact. energy: -0.292 local terms energy: -136.992688 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -579.938965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.938965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.334576 (E_RNA) where: Base-Base interactions energy: -425.195 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.001 local terms energy: -155.137899 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -49.833 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: 176 Temperature: 1.300000 Total energy: -505.347731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.347731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.849593 (E_RNA) where: Base-Base interactions energy: -382.146 where: short stacking energy: -139.049 Base-Backbone interact. energy: 1.884 local terms energy: -126.587874 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -510.542687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.542687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.593242 (E_RNA) where: Base-Base interactions energy: -385.647 where: short stacking energy: -149.545 Base-Backbone interact. energy: 0.523 local terms energy: -129.469176 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 4.051 (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: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -609.260278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.260278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.273896 (E_RNA) where: Base-Base interactions energy: -446.412 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.000 local terms energy: -162.861672 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -52.352 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: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -602.064581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.064581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.221715 (E_RNA) where: Base-Base interactions energy: -446.043 where: short stacking energy: -171.733 Base-Backbone interact. energy: -0.000 local terms energy: -156.178549 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -50.381 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: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -592.222362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.222362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.505579 (E_RNA) where: Base-Base interactions energy: -439.189 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.001 local terms energy: -153.441896 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -581.195919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.195919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.365039 (E_RNA) where: Base-Base interactions energy: -429.703 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.001 local terms energy: -151.661581 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -584.823143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.823143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.630476 (E_RNA) where: Base-Base interactions energy: -428.696 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.047 local terms energy: -156.887080 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -571.743319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.743319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.066671 (E_RNA) where: Base-Base interactions energy: -420.042 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.008 local terms energy: -152.015804 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -536.442271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.442271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.795549 (E_RNA) where: Base-Base interactions energy: -407.366 where: short stacking energy: -151.437 Base-Backbone interact. energy: 1.589 local terms energy: -131.018921 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -38.002 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: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -569.554836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.554836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.730970 (E_RNA) where: Base-Base interactions energy: -420.859 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.002 local terms energy: -148.870320 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -510.524397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.524397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.300808 (E_RNA) where: Base-Base interactions energy: -378.763 where: short stacking energy: -136.359 Base-Backbone interact. energy: -0.190 local terms energy: -132.347678 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -500.524139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.524139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.069013 (E_RNA) where: Base-Base interactions energy: -364.740 where: short stacking energy: -135.717 Base-Backbone interact. energy: 2.238 local terms energy: -139.567548 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -616.957405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.957405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.542853 (E_RNA) where: Base-Base interactions energy: -448.225 where: short stacking energy: -175.246 Base-Backbone interact. energy: -0.123 local terms energy: -169.195435 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -51.112 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: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -591.481129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.481129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.569665 (E_RNA) where: Base-Base interactions energy: -444.904 where: short stacking energy: -174.284 Base-Backbone interact. energy: -0.001 local terms energy: -147.384072 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -596.639389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.639389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.782565 (E_RNA) where: Base-Base interactions energy: -439.996 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.124 local terms energy: -156.662605 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -49.596 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: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -592.185537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.185537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.437381 (E_RNA) where: Base-Base interactions energy: -435.610 where: short stacking energy: -165.822 Base-Backbone interact. energy: 0.003 local terms energy: -156.830360 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -51.958 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: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -585.364308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.364308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.684580 (E_RNA) where: Base-Base interactions energy: -431.006 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.021 local terms energy: -154.656998 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -50.229 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: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -581.194474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.194474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.523873 (E_RNA) where: Base-Base interactions energy: -433.755 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.166 local terms energy: -147.603452 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -561.713272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.713272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.906231 (E_RNA) where: Base-Base interactions energy: -425.379 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.004 local terms energy: -136.524083 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -46.563 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: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -527.415394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.415394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.879488 (E_RNA) where: Base-Base interactions energy: -394.826 where: short stacking energy: -146.804 Base-Backbone interact. energy: -0.528 local terms energy: -132.993408 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -521.726043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.726043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.600808 (E_RNA) where: Base-Base interactions energy: -396.739 where: short stacking energy: -144.080 Base-Backbone interact. energy: 0.048 local terms energy: -127.910138 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -506.551760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.551760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.458437 (E_RNA) where: Base-Base interactions energy: -377.643 where: short stacking energy: -133.007 Base-Backbone interact. energy: 0.852 local terms energy: -130.667680 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -607.045973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.045973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.193777 (E_RNA) where: Base-Base interactions energy: -439.521 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.239 local terms energy: -167.433167 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -52.398 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: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -591.024536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.024536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.651062 (E_RNA) where: Base-Base interactions energy: -428.801 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.122 local terms energy: -163.061751 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -587.162774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.162774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.496015 (E_RNA) where: Base-Base interactions energy: -435.446 where: short stacking energy: -164.322 Base-Backbone interact. energy: -0.002 local terms energy: -152.047655 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -590.160671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.160671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.299085 (E_RNA) where: Base-Base interactions energy: -430.395 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.002 local terms energy: -159.902369 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -582.676858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.676858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.806886 (E_RNA) where: Base-Base interactions energy: -435.605 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.002 local terms energy: -147.287815 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -587.231629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.231629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.737422 (E_RNA) where: Base-Base interactions energy: -439.045 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.000 local terms energy: -148.692183 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -571.009166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.009166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.176928 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -168.487 Base-Backbone interact. energy: -0.008 local terms energy: -145.301302 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -51.849 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: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -513.196132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.196132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.496245 (E_RNA) where: Base-Base interactions energy: -377.055 where: short stacking energy: -141.565 Base-Backbone interact. energy: 3.365 local terms energy: -145.806357 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 6.300 (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: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -530.459588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.459588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.972807 (E_RNA) where: Base-Base interactions energy: -392.058 where: short stacking energy: -146.155 Base-Backbone interact. energy: -0.165 local terms energy: -138.749358 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -483.246432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.246432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.483134 (E_RNA) where: Base-Base interactions energy: -360.555 where: short stacking energy: -135.354 Base-Backbone interact. energy: 0.383 local terms energy: -126.311233 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 3.237 (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: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -613.501417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.501417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.574558 (E_RNA) where: Base-Base interactions energy: -446.082 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.001 local terms energy: -167.492060 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -50.332 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: 180 Temperature: 0.950000 Total energy: -594.777511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.777511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.024048 (E_RNA) where: Base-Base interactions energy: -435.159 where: short stacking energy: -172.230 Base-Backbone interact. energy: -0.124 local terms energy: -159.740378 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -597.104550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.104550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.243743 (E_RNA) where: Base-Base interactions energy: -437.624 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.005 local terms energy: -159.614817 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -50.104 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: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -584.950839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.950839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.018984 (E_RNA) where: Base-Base interactions energy: -430.072 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.051 local terms energy: -154.895777 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -50.282 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: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -585.341511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.341511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.534271 (E_RNA) where: Base-Base interactions energy: -426.707 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.001 local terms energy: -158.826076 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -584.738500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.738500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.078964 (E_RNA) where: Base-Base interactions energy: -429.491 where: short stacking energy: -162.780 Base-Backbone interact. energy: -0.000 local terms energy: -155.587283 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -49.648 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: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -584.026426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.026426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.071376 (E_RNA) where: Base-Base interactions energy: -431.980 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.002 local terms energy: -152.089045 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -48.416 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: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -514.155970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.155970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.060570 (E_RNA) where: Base-Base interactions energy: -374.990 where: short stacking energy: -137.628 Base-Backbone interact. energy: 1.227 local terms energy: -142.297388 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -505.860372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.860372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.743640 (E_RNA) where: Base-Base interactions energy: -370.948 where: short stacking energy: -139.579 Base-Backbone interact. energy: -1.109 local terms energy: -134.687305 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -522.155779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.155779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.631287 (E_RNA) where: Base-Base interactions energy: -388.556 where: short stacking energy: -142.113 Base-Backbone interact. energy: -0.120 local terms energy: -133.955534 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -43.200 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: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -615.003870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.003870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.051404 (E_RNA) where: Base-Base interactions energy: -450.303 where: short stacking energy: -175.274 Base-Backbone interact. energy: -0.000 local terms energy: -164.747804 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -601.223951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.223951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.395213 (E_RNA) where: Base-Base interactions energy: -435.492 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.041 local terms energy: -165.861432 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -50.902 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -588.527466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.527466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.913353 (E_RNA) where: Base-Base interactions energy: -426.193 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.012 local terms energy: -162.708294 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -46.565 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: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -579.316384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.316384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.481045 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.126 local terms energy: -149.202333 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -584.782788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.782788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.956271 (E_RNA) where: Base-Base interactions energy: -435.241 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.001 local terms energy: -149.714795 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -48.171 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: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -581.875910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.875910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.958349 (E_RNA) where: Base-Base interactions energy: -421.666 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.004 local terms energy: -160.288958 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.430 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: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -565.671242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.671242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.839484 (E_RNA) where: Base-Base interactions energy: -420.566 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.215 local terms energy: -145.058168 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -48.712 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: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -518.655166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.655166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.159914 (E_RNA) where: Base-Base interactions energy: -381.339 where: short stacking energy: -143.832 Base-Backbone interact. energy: -0.796 local terms energy: -138.024705 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -503.669703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.669703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.487219 (E_RNA) where: Base-Base interactions energy: -380.736 where: short stacking energy: -142.833 Base-Backbone interact. energy: 0.701 local terms energy: -124.452163 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -508.129918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.129918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.593853 (E_RNA) where: Base-Base interactions energy: -382.454 where: short stacking energy: -135.964 Base-Backbone interact. energy: 0.679 local terms energy: -126.819132 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -608.473113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.473113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.637626 (E_RNA) where: Base-Base interactions energy: -442.793 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.042 local terms energy: -165.802383 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -607.656471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.656471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.828565 (E_RNA) where: Base-Base interactions energy: -443.167 where: short stacking energy: -171.373 Base-Backbone interact. energy: 0.426 local terms energy: -165.088121 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -50.633 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: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -587.095805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.095805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.582205 (E_RNA) where: Base-Base interactions energy: -427.412 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.000 local terms energy: -160.169904 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -50.841 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: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -589.344468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.344468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.557929 (E_RNA) where: Base-Base interactions energy: -432.366 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.004 local terms energy: -157.187804 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -589.594121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.594121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.890603 (E_RNA) where: Base-Base interactions energy: -435.334 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.007 local terms energy: -154.549536 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -574.616513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.616513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.139049 (E_RNA) where: Base-Base interactions energy: -423.863 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.122 local terms energy: -151.153999 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -572.692221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.692221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.930333 (E_RNA) where: Base-Base interactions energy: -419.074 where: short stacking energy: -156.246 Base-Backbone interact. energy: -0.007 local terms energy: -153.849035 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -49.728 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: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -523.855657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.855657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.297838 (E_RNA) where: Base-Base interactions energy: -400.388 where: short stacking energy: -147.952 Base-Backbone interact. energy: 3.323 local terms energy: -127.232882 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -494.622882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.622882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.523847 (E_RNA) where: Base-Base interactions energy: -376.167 where: short stacking energy: -140.325 Base-Backbone interact. energy: -0.657 local terms energy: -120.700280 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -514.973522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.973522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.798713 (E_RNA) where: Base-Base interactions energy: -379.183 where: short stacking energy: -140.169 Base-Backbone interact. energy: 2.313 local terms energy: -138.927784 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -41.330 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: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -600.005081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.005081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.337395 (E_RNA) where: Base-Base interactions energy: -436.676 where: short stacking energy: -176.207 Base-Backbone interact. energy: -0.007 local terms energy: -163.654318 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -603.508232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.508232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.660663 (E_RNA) where: Base-Base interactions energy: -436.623 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.000 local terms energy: -167.037321 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -49.112 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: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -595.222576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.222576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.620532 (E_RNA) where: Base-Base interactions energy: -436.931 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.005 local terms energy: -158.684543 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -583.465787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.465787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.565180 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.011 local terms energy: -153.875142 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -578.633063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.633063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.730603 (E_RNA) where: Base-Base interactions energy: -420.800 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.991 local terms energy: -156.939397 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.089 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: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -569.591230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.591230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.067092 (E_RNA) where: Base-Base interactions energy: -429.141 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.239 local terms energy: -140.687523 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -571.851999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.851999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.286423 (E_RNA) where: Base-Base interactions energy: -420.411 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.004 local terms energy: -151.871434 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -509.871985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.871985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.777597 (E_RNA) where: Base-Base interactions energy: -373.723 where: short stacking energy: -137.739 Base-Backbone interact. energy: -0.081 local terms energy: -139.973459 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -503.534486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.534486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.012421 (E_RNA) where: Base-Base interactions energy: -374.865 where: short stacking energy: -143.626 Base-Backbone interact. energy: -0.171 local terms energy: -129.976421 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -515.821230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.821230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.109354 (E_RNA) where: Base-Base interactions energy: -382.898 where: short stacking energy: -136.134 Base-Backbone interact. energy: -0.230 local terms energy: -132.981493 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -39.863 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: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -604.742019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.742019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.852197 (E_RNA) where: Base-Base interactions energy: -450.259 where: short stacking energy: -174.065 Base-Backbone interact. energy: -0.003 local terms energy: -154.590477 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -600.765202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.765202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.008881 (E_RNA) where: Base-Base interactions energy: -435.024 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.045 local terms energy: -165.940450 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -47.189 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: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -598.830300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.830300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.887139 (E_RNA) where: Base-Base interactions energy: -430.504 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.003 local terms energy: -168.380205 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -589.589984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.589984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.668887 (E_RNA) where: Base-Base interactions energy: -431.951 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.009 local terms energy: -157.708699 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.464 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: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -580.233190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.233190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.506121 (E_RNA) where: Base-Base interactions energy: -424.607 where: short stacking energy: -155.278 Base-Backbone interact. energy: -0.126 local terms energy: -155.773044 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -49.405 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: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -566.803471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.803471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.038298 (E_RNA) where: Base-Base interactions energy: -417.223 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.015 local terms energy: -149.800292 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -48.953 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: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -569.290481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.290481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.450344 (E_RNA) where: Base-Base interactions energy: -429.782 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.000 local terms energy: -139.667508 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.333 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: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -530.538327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.538327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.021019 (E_RNA) where: Base-Base interactions energy: -394.891 where: short stacking energy: -147.548 Base-Backbone interact. energy: 1.737 local terms energy: -137.867243 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -42.830 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: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -514.456237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.456237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.543078 (E_RNA) where: Base-Base interactions energy: -382.089 where: short stacking energy: -135.770 Base-Backbone interact. energy: -0.234 local terms energy: -132.219355 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -38.725 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: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -489.162675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.162675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.393874 (E_RNA) where: Base-Base interactions energy: -357.587 where: short stacking energy: -134.746 Base-Backbone interact. energy: 0.139 local terms energy: -133.945945 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -609.828822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.828822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.122163 (E_RNA) where: Base-Base interactions energy: -443.289 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.041 local terms energy: -166.791410 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -51.138 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: 185 Temperature: 0.950000 Total energy: -600.931913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.931913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.347126 (E_RNA) where: Base-Base interactions energy: -437.352 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.004 local terms energy: -163.991158 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -596.974869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.974869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.153176 (E_RNA) where: Base-Base interactions energy: -439.134 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.045 local terms energy: -157.974914 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -51.605 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: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -588.758495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.758495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.119688 (E_RNA) where: Base-Base interactions energy: -432.323 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.751 local terms energy: -156.045993 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -49.515 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: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -579.275252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.275252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.730460 (E_RNA) where: Base-Base interactions energy: -426.990 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.001 local terms energy: -152.739076 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -49.575 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: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -576.758462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.758462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.901124 (E_RNA) where: Base-Base interactions energy: -423.590 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.001 local terms energy: -153.309831 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -574.030769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.030769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.495598 (E_RNA) where: Base-Base interactions energy: -413.327 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.238 local terms energy: -160.929968 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -524.736261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.736261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.976032 (E_RNA) where: Base-Base interactions energy: -400.026 where: short stacking energy: -148.214 Base-Backbone interact. energy: -0.199 local terms energy: -124.750486 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -40.582 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: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -492.674454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.674454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.119936 (E_RNA) where: Base-Base interactions energy: -368.145 where: short stacking energy: -140.689 Base-Backbone interact. energy: 1.451 local terms energy: -129.425307 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 3.445 (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: 185 Temperature: 1.350000 Total energy: -508.742368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.742368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.126108 (E_RNA) where: Base-Base interactions energy: -370.947 where: short stacking energy: -139.097 Base-Backbone interact. energy: 0.783 local terms energy: -138.961626 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -38.793 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: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -611.224838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.224838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.248841 (E_RNA) where: Base-Base interactions energy: -447.616 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.157 local terms energy: -163.476361 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -50.682 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: 186 Temperature: 0.950000 Total energy: -599.805938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.805938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.956354 (E_RNA) where: Base-Base interactions energy: -438.958 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.010 local terms energy: -160.988873 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -52.171 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: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -594.985061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.985061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.474072 (E_RNA) where: Base-Base interactions energy: -434.405 where: short stacking energy: -166.018 Base-Backbone interact. energy: -0.001 local terms energy: -161.068576 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -587.602369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.602369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.875547 (E_RNA) where: Base-Base interactions energy: -442.406 where: short stacking energy: -166.907 Base-Backbone interact. energy: -0.002 local terms energy: -145.467303 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -48.887 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: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -583.015948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.015948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.109766 (E_RNA) where: Base-Base interactions energy: -428.645 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.239 local terms energy: -154.225884 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -580.082139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.082139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.195055 (E_RNA) where: Base-Base interactions energy: -440.493 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.049 local terms energy: -139.652949 where: bonds (distance) C4'-P energy: -9.383 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -48.540 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: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -571.752583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.752583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.802746 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -159.057 Base-Backbone interact. energy: -0.003 local terms energy: -147.177458 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -49.049 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: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -532.196161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.196161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.663416 (E_RNA) where: Base-Base interactions energy: -398.671 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.507 local terms energy: -133.484898 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -40.263 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: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -507.654008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.654008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.949642 (E_RNA) where: Base-Base interactions energy: -385.402 where: short stacking energy: -137.737 Base-Backbone interact. energy: -0.367 local terms energy: -122.181103 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -473.224113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.224113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.070102 (E_RNA) where: Base-Base interactions energy: -372.541 where: short stacking energy: -138.108 Base-Backbone interact. energy: 1.833 local terms energy: -105.361905 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -614.379331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.379331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.512960 (E_RNA) where: Base-Base interactions energy: -447.200 where: short stacking energy: -172.769 Base-Backbone interact. energy: -0.002 local terms energy: -167.311185 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -48.888 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: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -599.849660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.849660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.871259 (E_RNA) where: Base-Base interactions energy: -443.422 where: short stacking energy: -170.233 Base-Backbone interact. energy: -0.042 local terms energy: -156.407388 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -603.675800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.675800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.979766 (E_RNA) where: Base-Base interactions energy: -435.472 where: short stacking energy: -171.759 Base-Backbone interact. energy: -0.000 local terms energy: -168.506995 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -586.129685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.129685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.309908 (E_RNA) where: Base-Base interactions energy: -438.032 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.004 local terms energy: -148.273398 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -590.925673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.925673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.138818 (E_RNA) where: Base-Base interactions energy: -436.632 where: short stacking energy: -165.979 Base-Backbone interact. energy: 2.811 local terms energy: -157.317098 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -50.347 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: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -570.801276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.801276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.201258 (E_RNA) where: Base-Base interactions energy: -423.882 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.055 local terms energy: -147.263737 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -50.010 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: 187 Temperature: 1.200000 Total energy: -569.988188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.988188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.256392 (E_RNA) where: Base-Base interactions energy: -420.532 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.123 local terms energy: -149.601501 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -49.861 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: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -513.756242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.756242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.988245 (E_RNA) where: Base-Base interactions energy: -390.320 where: short stacking energy: -142.390 Base-Backbone interact. energy: 1.115 local terms energy: -124.783847 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -39.228 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: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -528.338545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.338545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.934905 (E_RNA) where: Base-Base interactions energy: -387.996 where: short stacking energy: -142.829 Base-Backbone interact. energy: -0.119 local terms energy: -140.819366 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -39.306 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: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -494.934798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.934798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.657678 (E_RNA) where: Base-Base interactions energy: -377.570 where: short stacking energy: -144.934 Base-Backbone interact. energy: -0.246 local terms energy: -117.841599 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -606.045822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.045822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.211968 (E_RNA) where: Base-Base interactions energy: -442.305 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.002 local terms energy: -163.904381 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -51.914 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: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -596.781238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.781238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.002260 (E_RNA) where: Base-Base interactions energy: -437.727 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.001 local terms energy: -159.274438 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -596.999878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.999878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.250897 (E_RNA) where: Base-Base interactions energy: -441.723 where: short stacking energy: -171.890 Base-Backbone interact. energy: -0.003 local terms energy: -155.525750 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -48.229 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: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -595.964157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.964157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.100535 (E_RNA) where: Base-Base interactions energy: -430.245 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.000 local terms energy: -165.854812 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -584.513492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.513492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.761915 (E_RNA) where: Base-Base interactions energy: -424.356 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.002 local terms energy: -160.403698 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -49.920 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: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -565.202733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.202733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.653888 (E_RNA) where: Base-Base interactions energy: -416.790 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.041 local terms energy: -148.823020 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -51.070 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: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -576.048327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.048327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.172580 (E_RNA) where: Base-Base interactions energy: -424.603 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.167 local terms energy: -151.402641 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -50.461 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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -508.802271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.802271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.100767 (E_RNA) where: Base-Base interactions energy: -369.773 where: short stacking energy: -136.336 Base-Backbone interact. energy: 0.578 local terms energy: -140.905831 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -520.293433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.293433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.983224 (E_RNA) where: Base-Base interactions energy: -385.872 where: short stacking energy: -143.162 Base-Backbone interact. energy: -0.007 local terms energy: -135.103912 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -477.819981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.819981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.609139 (E_RNA) where: Base-Base interactions energy: -379.023 where: short stacking energy: -143.153 Base-Backbone interact. energy: 0.704 local terms energy: -111.290006 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 11.789 (S_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: -612.631916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.631916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.830728 (E_RNA) where: Base-Base interactions energy: -445.638 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.001 local terms energy: -167.191849 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -604.087687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.087687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.313390 (E_RNA) where: Base-Base interactions energy: -438.367 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.002 local terms energy: -165.944471 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -52.300 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: 189 Temperature: 1.000000 Total energy: -594.238316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.238316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.455322 (E_RNA) where: Base-Base interactions energy: -437.824 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.042 local terms energy: -156.588976 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -50.682 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: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -594.981393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.981393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.302490 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.000 local terms energy: -157.355432 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -47.310 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: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -595.934501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.934501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.376372 (E_RNA) where: Base-Base interactions energy: -437.988 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.000 local terms energy: -158.387695 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -579.445753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.445753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.650674 (E_RNA) where: Base-Base interactions energy: -421.206 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.000 local terms energy: -158.444942 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -572.628841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.628841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.898078 (E_RNA) where: Base-Base interactions energy: -419.506 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.003 local terms energy: -153.389018 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -45.113 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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -509.803515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.803515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.559898 (E_RNA) where: Base-Base interactions energy: -386.966 where: short stacking energy: -141.319 Base-Backbone interact. energy: -0.302 local terms energy: -123.291492 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -513.080678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.080678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.669661 (E_RNA) where: Base-Base interactions energy: -387.888 where: short stacking energy: -147.758 Base-Backbone interact. energy: 1.301 local terms energy: -127.082318 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -38.116 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: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -487.298542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.298542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.909228 (E_RNA) where: Base-Base interactions energy: -363.287 where: short stacking energy: -140.804 Base-Backbone interact. energy: -2.029 local terms energy: -127.592979 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -609.125074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.125074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.391379 (E_RNA) where: Base-Base interactions energy: -443.210 where: short stacking energy: -171.126 Base-Backbone interact. energy: -0.001 local terms energy: -166.180882 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -609.729473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.729473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.918365 (E_RNA) where: Base-Base interactions energy: -440.730 where: short stacking energy: -172.191 Base-Backbone interact. energy: -0.001 local terms energy: -169.188311 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -52.614 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: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -600.314576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.314576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.411361 (E_RNA) where: Base-Base interactions energy: -438.095 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.123 local terms energy: -162.193000 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -50.807 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: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -588.975331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.975331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.507484 (E_RNA) where: Base-Base interactions energy: -431.288 where: short stacking energy: -170.553 Base-Backbone interact. energy: -0.001 local terms energy: -158.218044 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -49.567 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: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -587.760408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.760408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.037112 (E_RNA) where: Base-Base interactions energy: -427.854 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.294 local terms energy: -159.888992 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -50.356 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: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -575.780841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.780841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.068690 (E_RNA) where: Base-Base interactions energy: -424.686 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.001 local terms energy: -151.381879 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -52.193 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: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -570.327241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.327241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.465114 (E_RNA) where: Base-Base interactions energy: -427.236 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.001 local terms energy: -143.227471 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -515.199800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.199800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.620333 (E_RNA) where: Base-Base interactions energy: -392.947 where: short stacking energy: -146.378 Base-Backbone interact. energy: 4.623 local terms energy: -127.295933 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -11.656 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -38.679 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: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -490.786354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.786354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.103690 (E_RNA) where: Base-Base interactions energy: -382.729 where: short stacking energy: -141.952 Base-Backbone interact. energy: -0.351 local terms energy: -109.023073 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -3.964 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -509.135872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.135872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.033244 (E_RNA) where: Base-Base interactions energy: -378.682 where: short stacking energy: -143.848 Base-Backbone interact. energy: -0.616 local terms energy: -130.734976 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -609.147142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.147142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.402913 (E_RNA) where: Base-Base interactions energy: -443.379 where: short stacking energy: -176.492 Base-Backbone interact. energy: -0.004 local terms energy: -166.020583 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -52.257 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: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -613.952864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.952864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.330498 (E_RNA) where: Base-Base interactions energy: -442.232 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.041 local terms energy: -172.057441 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -51.524 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: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -602.210286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.210286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.523031 (E_RNA) where: Base-Base interactions energy: -438.748 where: short stacking energy: -171.770 Base-Backbone interact. energy: -0.001 local terms energy: -163.773608 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -50.234 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: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -591.747679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.747679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.764853 (E_RNA) where: Base-Base interactions energy: -437.642 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.005 local terms energy: -154.118223 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -590.522656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.522656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.672939 (E_RNA) where: Base-Base interactions energy: -432.106 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.004 local terms energy: -158.563294 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -47.707 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -583.761633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.761633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.280173 (E_RNA) where: Base-Base interactions energy: -427.964 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.000 local terms energy: -156.315789 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -49.626 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: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -564.332746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.332746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.790470 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.163 local terms energy: -144.809482 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -49.986 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: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -504.750424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.750424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.408029 (E_RNA) where: Base-Base interactions energy: -379.984 where: short stacking energy: -132.807 Base-Backbone interact. energy: -1.398 local terms energy: -124.026147 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -37.787 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: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -497.701050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.701050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.782913 (E_RNA) where: Base-Base interactions energy: -375.450 where: short stacking energy: -137.942 Base-Backbone interact. energy: -0.048 local terms energy: -123.284932 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -524.287335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.287335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.111885 (E_RNA) where: Base-Base interactions energy: -395.738 where: short stacking energy: -148.541 Base-Backbone interact. energy: 0.113 local terms energy: -129.487320 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -38.465 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: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -611.509087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.509087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.775288 (E_RNA) where: Base-Base interactions energy: -446.616 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.001 local terms energy: -165.158287 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -609.939405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.939405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.087956 (E_RNA) where: Base-Base interactions energy: -442.406 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.002 local terms energy: -167.680286 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -50.003 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: 192 Temperature: 1.000000 Total energy: -601.407552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.407552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.714819 (E_RNA) where: Base-Base interactions energy: -441.438 where: short stacking energy: -173.351 Base-Backbone interact. energy: -0.000 local terms energy: -160.276797 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -597.286245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.286245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.443569 (E_RNA) where: Base-Base interactions energy: -436.612 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.044 local terms energy: -160.787339 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -592.841930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.841930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.991018 (E_RNA) where: Base-Base interactions energy: -442.208 where: short stacking energy: -171.058 Base-Backbone interact. energy: -0.003 local terms energy: -150.780292 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -583.966483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.966483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.362892 (E_RNA) where: Base-Base interactions energy: -436.033 where: short stacking energy: -170.523 Base-Backbone interact. energy: -0.002 local terms energy: -148.327291 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -571.553284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.553284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.096891 (E_RNA) where: Base-Base interactions energy: -423.814 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.129 local terms energy: -148.153835 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -49.738 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: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -511.976657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.976657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.686465 (E_RNA) where: Base-Base interactions energy: -374.590 where: short stacking energy: -137.158 Base-Backbone interact. energy: -0.732 local terms energy: -137.364347 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -510.474455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.474455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.668808 (E_RNA) where: Base-Base interactions energy: -379.464 where: short stacking energy: -135.807 Base-Backbone interact. energy: 3.195 local terms energy: -134.399533 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -37.129 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: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -507.023650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.023650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.826505 (E_RNA) where: Base-Base interactions energy: -374.714 where: short stacking energy: -134.297 Base-Backbone interact. energy: 1.838 local terms energy: -134.950733 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -42.424 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: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -602.892149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.892149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.161822 (E_RNA) where: Base-Base interactions energy: -442.105 where: short stacking energy: -174.564 Base-Backbone interact. energy: -0.241 local terms energy: -160.816119 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -606.770820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.770820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.084930 (E_RNA) where: Base-Base interactions energy: -440.777 where: short stacking energy: -169.031 Base-Backbone interact. energy: -0.000 local terms energy: -166.307409 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -597.478626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.478626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.616761 (E_RNA) where: Base-Base interactions energy: -433.956 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.003 local terms energy: -163.658238 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -51.878 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: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -601.245576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.245576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.536997 (E_RNA) where: Base-Base interactions energy: -447.208 where: short stacking energy: -173.910 Base-Backbone interact. energy: -0.122 local terms energy: -154.207178 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -589.847713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.847713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.182456 (E_RNA) where: Base-Base interactions energy: -435.981 where: short stacking energy: -172.123 Base-Backbone interact. energy: -0.003 local terms energy: -154.198877 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -49.112 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: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -579.065557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.065557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.210447 (E_RNA) where: Base-Base interactions energy: -421.406 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.000 local terms energy: -157.804201 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -578.559582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.559582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.869109 (E_RNA) where: Base-Base interactions energy: -428.229 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.001 local terms energy: -150.639554 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -47.190 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: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -510.269273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.269273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.435313 (E_RNA) where: Base-Base interactions energy: -377.365 where: short stacking energy: -140.943 Base-Backbone interact. energy: 4.788 local terms energy: -138.858151 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -503.909724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.909724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.175050 (E_RNA) where: Base-Base interactions energy: -372.462 where: short stacking energy: -138.399 Base-Backbone interact. energy: 1.128 local terms energy: -132.841145 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -511.437295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.437295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.983084 (E_RNA) where: Base-Base interactions energy: -377.633 where: short stacking energy: -141.543 Base-Backbone interact. energy: -1.026 local terms energy: -134.324163 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -605.578131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.578131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.908448 (E_RNA) where: Base-Base interactions energy: -439.557 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.005 local terms energy: -166.346900 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -603.602609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.602609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.872222 (E_RNA) where: Base-Base interactions energy: -434.937 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.018 local terms energy: -168.917172 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -596.249297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.249297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.461598 (E_RNA) where: Base-Base interactions energy: -440.727 where: short stacking energy: -170.822 Base-Backbone interact. energy: -0.001 local terms energy: -155.734008 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -50.517 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: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -583.790786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.790786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.806869 (E_RNA) where: Base-Base interactions energy: -439.081 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.001 local terms energy: -144.724825 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -49.180 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: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -583.498450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.498450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.822269 (E_RNA) where: Base-Base interactions energy: -430.640 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.001 local terms energy: -153.181796 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -48.045 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: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -584.436709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.436709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.879726 (E_RNA) where: Base-Base interactions energy: -433.232 where: short stacking energy: -167.359 Base-Backbone interact. energy: -0.002 local terms energy: -151.645549 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -51.181 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: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -593.844239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.844239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.198378 (E_RNA) where: Base-Base interactions energy: -438.643 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.001 local terms energy: -155.554428 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -523.099138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.099138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.824034 (E_RNA) where: Base-Base interactions energy: -379.256 where: short stacking energy: -139.610 Base-Backbone interact. energy: 0.586 local terms energy: -145.154039 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -43.722 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: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -490.371127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.371127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.110787 (E_RNA) where: Base-Base interactions energy: -370.568 where: short stacking energy: -132.855 Base-Backbone interact. energy: 1.179 local terms energy: -121.721366 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -37.126 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: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -484.343162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.343162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.465659 (E_RNA) where: Base-Base interactions energy: -365.008 where: short stacking energy: -136.150 Base-Backbone interact. energy: 6.571 local terms energy: -128.029371 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 2.122 (S_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: 195 Temperature: 0.900000 Total energy: -608.988878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.988878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.580170 (E_RNA) where: Base-Base interactions energy: -442.633 where: short stacking energy: -172.144 Base-Backbone interact. energy: -0.001 local terms energy: -166.945897 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.606 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: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -603.766215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.766215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.042252 (E_RNA) where: Base-Base interactions energy: -441.130 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.001 local terms energy: -162.911217 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -600.015286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.015286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.282003 (E_RNA) where: Base-Base interactions energy: -436.065 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.279 local terms energy: -163.937789 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -587.724226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.724226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.079048 (E_RNA) where: Base-Base interactions energy: -425.231 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.211 local terms energy: -162.636538 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -50.634 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: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -585.477323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.477323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.617151 (E_RNA) where: Base-Base interactions energy: -429.381 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.211 local terms energy: -156.025407 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -49.480 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: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -579.963014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.963014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.198320 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.018 local terms energy: -145.185832 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -47.763 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: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -571.781375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.781375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.911461 (E_RNA) where: Base-Base interactions energy: -429.850 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.001 local terms energy: -142.060050 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -49.263 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: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -509.982599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.982599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.869930 (E_RNA) where: Base-Base interactions energy: -378.588 where: short stacking energy: -143.754 Base-Backbone interact. energy: 0.098 local terms energy: -132.379812 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -521.894715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.894715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.350650 (E_RNA) where: Base-Base interactions energy: -391.238 where: short stacking energy: -145.394 Base-Backbone interact. energy: 1.685 local terms energy: -132.798420 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -41.740 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: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -472.671602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.671602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.897440 (E_RNA) where: Base-Base interactions energy: -352.023 where: short stacking energy: -124.573 Base-Backbone interact. energy: -0.321 local terms energy: -124.553429 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -606.805521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.805521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.862013 (E_RNA) where: Base-Base interactions energy: -443.792 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.012 local terms energy: -163.057800 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -606.539627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.539627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.677689 (E_RNA) where: Base-Base interactions energy: -439.174 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.214 local terms energy: -167.289851 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -52.842 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: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -598.104512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.104512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.477202 (E_RNA) where: Base-Base interactions energy: -441.751 where: short stacking energy: -175.534 Base-Backbone interact. energy: -0.003 local terms energy: -156.723371 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -585.473111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.473111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.781361 (E_RNA) where: Base-Base interactions energy: -430.079 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.001 local terms energy: -155.701202 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -590.847415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.847415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.062485 (E_RNA) where: Base-Base interactions energy: -441.397 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.041 local terms energy: -149.623780 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -48.109 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: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -575.767687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.767687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.156448 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.000 local terms energy: -156.618569 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -47.367 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: 196 Temperature: 1.200000 Total energy: -570.732941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.732941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.040634 (E_RNA) where: Base-Base interactions energy: -411.944 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.333 local terms energy: -158.763266 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -50.087 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: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -520.847603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.847603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.254687 (E_RNA) where: Base-Base interactions energy: -391.534 where: short stacking energy: -140.318 Base-Backbone interact. energy: 1.023 local terms energy: -130.744091 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -36.627 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: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -534.589433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.589433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.116867 (E_RNA) where: Base-Base interactions energy: -398.596 where: short stacking energy: -147.330 Base-Backbone interact. energy: 1.062 local terms energy: -137.582289 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -476.047815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.047815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.913491 (E_RNA) where: Base-Base interactions energy: -355.040 where: short stacking energy: -133.399 Base-Backbone interact. energy: -0.338 local terms energy: -122.536053 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -608.867114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.867114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.086098 (E_RNA) where: Base-Base interactions energy: -449.693 where: short stacking energy: -174.229 Base-Backbone interact. energy: -0.696 local terms energy: -158.697076 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -50.397 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: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -606.001554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.001554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.318664 (E_RNA) where: Base-Base interactions energy: -443.371 where: short stacking energy: -173.159 Base-Backbone interact. energy: -0.083 local terms energy: -162.865057 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -598.816212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.816212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.075407 (E_RNA) where: Base-Base interactions energy: -444.948 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.001 local terms energy: -154.126737 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -49.458 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: 197 Temperature: 1.050000 Total energy: -592.895645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.895645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.127258 (E_RNA) where: Base-Base interactions energy: -436.215 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.000 local terms energy: -156.911536 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -49.868 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: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -578.645208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.645208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.939837 (E_RNA) where: Base-Base interactions energy: -427.788 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.002 local terms energy: -151.149039 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.504 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: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -568.631706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.631706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.780015 (E_RNA) where: Base-Base interactions energy: -424.661 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.000 local terms energy: -144.118747 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -574.471735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.471735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.742966 (E_RNA) where: Base-Base interactions energy: -417.785 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.001 local terms energy: -156.957679 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -48.756 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: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -534.654844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.654844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.845996 (E_RNA) where: Base-Base interactions energy: -382.203 where: short stacking energy: -139.454 Base-Backbone interact. energy: 0.952 local terms energy: -154.594678 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -497.176845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.176845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.446931 (E_RNA) where: Base-Base interactions energy: -365.943 where: short stacking energy: -137.449 Base-Backbone interact. energy: 3.192 local terms energy: -137.696020 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -469.254239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.254239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.160919 (E_RNA) where: Base-Base interactions energy: -343.428 where: short stacking energy: -128.481 Base-Backbone interact. energy: -0.890 local terms energy: -130.842600 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. 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: -614.096628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.096628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.262187 (E_RNA) where: Base-Base interactions energy: -443.704 where: short stacking energy: -172.531 Base-Backbone interact. energy: -0.163 local terms energy: -170.395204 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -50.765 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: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -597.949559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.949559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.188065 (E_RNA) where: Base-Base interactions energy: -433.828 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.292 local terms energy: -164.067534 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -52.744 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: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -593.657781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.657781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.259369 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.001 local terms energy: -155.078090 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -595.573954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.573954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.875760 (E_RNA) where: Base-Base interactions energy: -435.635 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.001 local terms energy: -160.240315 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -581.491930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.491930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.863615 (E_RNA) where: Base-Base interactions energy: -433.136 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.000 local terms energy: -148.727077 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -50.487 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: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -569.925778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.925778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.337081 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.010 local terms energy: -155.874471 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -51.059 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: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -574.493930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.493930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.607989 (E_RNA) where: Base-Base interactions energy: -424.201 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.003 local terms energy: -150.404290 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -50.074 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: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -517.361055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.361055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.261809 (E_RNA) where: Base-Base interactions energy: -391.052 where: short stacking energy: -145.769 Base-Backbone interact. energy: -0.605 local terms energy: -126.604803 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -502.216777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.216777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.330791 (E_RNA) where: Base-Base interactions energy: -372.321 where: short stacking energy: -134.955 Base-Backbone interact. energy: -0.902 local terms energy: -131.108374 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -476.979381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.979381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.148904 (E_RNA) where: Base-Base interactions energy: -356.618 where: short stacking energy: -132.900 Base-Backbone interact. energy: 0.641 local terms energy: -124.171640 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -602.912538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.912538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.384799 (E_RNA) where: Base-Base interactions energy: -444.174 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.000 local terms energy: -159.210725 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.558 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: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -601.384350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.384350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.608262 (E_RNA) where: Base-Base interactions energy: -443.115 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.001 local terms energy: -158.492651 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -586.826255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.826255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.970334 (E_RNA) where: Base-Base interactions energy: -429.377 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.000 local terms energy: -157.592863 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -49.109 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: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -586.266950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.266950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.567898 (E_RNA) where: Base-Base interactions energy: -424.995 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.001 local terms energy: -161.571349 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -49.466 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: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -586.337743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.337743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.498364 (E_RNA) where: Base-Base interactions energy: -422.396 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.047 local terms energy: -164.055505 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -579.751453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.751453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.002111 (E_RNA) where: Base-Base interactions energy: -431.553 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.103 local terms energy: -148.346561 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.365 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: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -556.688305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.688305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.888748 (E_RNA) where: Base-Base interactions energy: -413.793 where: short stacking energy: -151.644 Base-Backbone interact. energy: -0.596 local terms energy: -142.500444 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -46.868 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: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -522.125184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.125184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.658634 (E_RNA) where: Base-Base interactions energy: -381.703 where: short stacking energy: -136.763 Base-Backbone interact. energy: 0.797 local terms energy: -141.752336 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -40.641 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: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -502.070374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.070374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.708262 (E_RNA) where: Base-Base interactions energy: -367.944 where: short stacking energy: -139.184 Base-Backbone interact. energy: -0.008 local terms energy: -134.756034 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -37.246 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -487.565834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.565834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.935405 (E_RNA) where: Base-Base interactions energy: -373.054 where: short stacking energy: -144.223 Base-Backbone interact. energy: 0.252 local terms energy: -118.132659 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -612.838943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.838943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.923211 (E_RNA) where: Base-Base interactions energy: -440.676 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.010 local terms energy: -172.236981 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -599.046506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.046506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.375568 (E_RNA) where: Base-Base interactions energy: -437.637 where: short stacking energy: -170.890 Base-Backbone interact. energy: -0.013 local terms energy: -161.725630 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -599.999661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.999661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.490397 (E_RNA) where: Base-Base interactions energy: -437.710 where: short stacking energy: -167.933 Base-Backbone interact. energy: -0.216 local terms energy: -162.563983 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -592.744766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.744766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.867039 (E_RNA) where: Base-Base interactions energy: -437.177 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.000 local terms energy: -155.689232 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -585.060483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.060483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.320209 (E_RNA) where: Base-Base interactions energy: -426.935 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.004 local terms energy: -160.067823 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -580.816623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.816623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.144661 (E_RNA) where: Base-Base interactions energy: -422.566 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.006 local terms energy: -158.572233 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -51.174 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: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -568.549159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.549159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.868988 (E_RNA) where: Base-Base interactions energy: -425.741 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.002 local terms energy: -143.126311 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -520.521405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.521405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.303952 (E_RNA) where: Base-Base interactions energy: -376.516 where: short stacking energy: -136.114 Base-Backbone interact. energy: -0.289 local terms energy: -144.499191 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -39.781 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: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -507.722799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.722799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.364756 (E_RNA) where: Base-Base interactions energy: -385.837 where: short stacking energy: -139.760 Base-Backbone interact. energy: 0.644 local terms energy: -124.171842 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -499.548161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.548161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.226097 (E_RNA) where: Base-Base interactions energy: -364.624 where: short stacking energy: -132.741 Base-Backbone interact. energy: 0.359 local terms energy: -135.960701 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -603.487986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.487986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.654247 (E_RNA) where: Base-Base interactions energy: -441.132 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.005 local terms energy: -162.517081 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -50.290 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: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -605.733220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.733220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.977521 (E_RNA) where: Base-Base interactions energy: -447.925 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.002 local terms energy: -158.051109 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -52.140 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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -600.445228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.445228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.860600 (E_RNA) where: Base-Base interactions energy: -442.980 where: short stacking energy: -174.896 Base-Backbone interact. energy: -0.001 local terms energy: -157.880581 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -593.729078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.729078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.787055 (E_RNA) where: Base-Base interactions energy: -432.383 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.001 local terms energy: -161.402756 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -49.511 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: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -570.910985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.910985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.261259 (E_RNA) where: Base-Base interactions energy: -414.849 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.002 local terms energy: -156.411171 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -51.561 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: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -585.519879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.519879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.188859 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.003 local terms energy: -157.531381 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -52.158 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: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -574.465435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.465435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.825058 (E_RNA) where: Base-Base interactions energy: -425.468 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.009 local terms energy: -149.347298 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -51.485 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: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -518.150060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.150060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.362306 (E_RNA) where: Base-Base interactions energy: -394.107 where: short stacking energy: -145.640 Base-Backbone interact. energy: 6.544 local terms energy: -130.799051 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -40.321 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: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -514.443830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.443830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.072869 (E_RNA) where: Base-Base interactions energy: -381.868 where: short stacking energy: -140.207 Base-Backbone interact. energy: 0.319 local terms energy: -133.523351 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -485.995263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.995263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.612830 (E_RNA) where: Base-Base interactions energy: -368.040 where: short stacking energy: -139.615 Base-Backbone interact. energy: -0.644 local terms energy: -119.928010 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -600.650104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.650104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.902793 (E_RNA) where: Base-Base interactions energy: -443.293 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.000 local terms energy: -157.609498 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -605.466986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.466986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.542282 (E_RNA) where: Base-Base interactions energy: -438.921 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.000 local terms energy: -167.447173 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -600.774095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.774095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.059550 (E_RNA) where: Base-Base interactions energy: -440.726 where: short stacking energy: -168.395 Base-Backbone interact. energy: 0.372 local terms energy: -160.705702 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -50.692 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: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -598.588087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.588087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.891527 (E_RNA) where: Base-Base interactions energy: -434.038 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.001 local terms energy: -164.852550 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -592.456896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.456896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.696172 (E_RNA) where: Base-Base interactions energy: -430.755 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.010 local terms energy: -161.931145 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -51.228 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: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -570.960170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.960170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.352866 (E_RNA) where: Base-Base interactions energy: -428.714 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.004 local terms energy: -142.635507 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -47.025 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: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -572.234842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.234842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.572204 (E_RNA) where: Base-Base interactions energy: -430.995 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.146 local terms energy: -141.431144 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -47.600 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: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -525.144865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.144865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.478920 (E_RNA) where: Base-Base interactions energy: -386.724 where: short stacking energy: -147.382 Base-Backbone interact. energy: 2.711 local terms energy: -141.466132 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -41.001 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: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -490.262755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.262755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.487462 (E_RNA) where: Base-Base interactions energy: -370.723 where: short stacking energy: -141.835 Base-Backbone interact. energy: 0.403 local terms energy: -121.167946 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -498.788902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.788902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.989193 (E_RNA) where: Base-Base interactions energy: -368.330 where: short stacking energy: -137.990 Base-Backbone interact. energy: 0.065 local terms energy: -133.723436 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -604.856729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.856729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.369637 (E_RNA) where: Base-Base interactions energy: -451.506 where: short stacking energy: -176.987 Base-Backbone interact. energy: -0.001 local terms energy: -153.863008 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -605.103185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.103185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.232468 (E_RNA) where: Base-Base interactions energy: -440.827 where: short stacking energy: -174.656 Base-Backbone interact. energy: -0.285 local terms energy: -164.410919 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -586.445077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.445077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.650885 (E_RNA) where: Base-Base interactions energy: -433.391 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.003 local terms energy: -153.256465 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -598.762160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.762160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.892487 (E_RNA) where: Base-Base interactions energy: -433.988 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.003 local terms energy: -164.901664 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -52.428 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: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -588.690796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.690796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.818095 (E_RNA) where: Base-Base interactions energy: -440.291 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.001 local terms energy: -148.526095 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -50.216 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: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -576.548510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.548510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.041109 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.002 local terms energy: -149.378825 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -48.394 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: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -564.908829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.908829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.124022 (E_RNA) where: Base-Base interactions energy: -405.461 where: short stacking energy: -153.321 Base-Backbone interact. energy: -0.000 local terms energy: -159.663041 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -50.178 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: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -514.902474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.902474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.577002 (E_RNA) where: Base-Base interactions energy: -383.091 where: short stacking energy: -146.469 Base-Backbone interact. energy: -0.579 local terms energy: -131.907102 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -35.864 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: 203 Temperature: 1.300000 Total energy: -481.936597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.936597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.386109 (E_RNA) where: Base-Base interactions energy: -345.750 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.004 local terms energy: -140.632120 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -490.978534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.978534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.523986 (E_RNA) where: Base-Base interactions energy: -365.699 where: short stacking energy: -127.545 Base-Backbone interact. energy: 2.069 local terms energy: -127.894481 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -37.601 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: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -614.928194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.928194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.109019 (E_RNA) where: Base-Base interactions energy: -448.908 where: short stacking energy: -171.592 Base-Backbone interact. energy: -0.402 local terms energy: -167.059634 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -608.114491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.114491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.308544 (E_RNA) where: Base-Base interactions energy: -445.295 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.003 local terms energy: -163.010387 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -599.581237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.581237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.909340 (E_RNA) where: Base-Base interactions energy: -435.696 where: short stacking energy: -168.050 Base-Backbone interact. energy: 0.010 local terms energy: -164.223141 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -590.423059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.423059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.775550 (E_RNA) where: Base-Base interactions energy: -434.363 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.044 local terms energy: -156.369024 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -582.583075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.583075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.718646 (E_RNA) where: Base-Base interactions energy: -428.624 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.003 local terms energy: -154.091475 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -47.124 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: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -588.767543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.767543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.914326 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -160.552 Base-Backbone interact. energy: -0.001 local terms energy: -157.299374 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -49.380 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: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -575.722400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.722400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.937478 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.128 local terms energy: -143.288987 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -50.622 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: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -501.166317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.166317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.653788 (E_RNA) where: Base-Base interactions energy: -371.900 where: short stacking energy: -136.594 Base-Backbone interact. energy: -0.132 local terms energy: -133.622191 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 4.487 (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: 204 Temperature: 1.300000 Total energy: -501.436223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.436223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.375302 (E_RNA) where: Base-Base interactions energy: -376.206 where: short stacking energy: -136.145 Base-Backbone interact. energy: -0.075 local terms energy: -126.094821 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -481.512283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.512283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.044059 (E_RNA) where: Base-Base interactions energy: -364.751 where: short stacking energy: -130.753 Base-Backbone interact. energy: 0.286 local terms energy: -117.578893 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -614.738124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.738124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.345729 (E_RNA) where: Base-Base interactions energy: -442.506 where: short stacking energy: -174.482 Base-Backbone interact. energy: -0.289 local terms energy: -172.550704 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -50.985 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: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -608.307671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.307671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.480362 (E_RNA) where: Base-Base interactions energy: -440.429 where: short stacking energy: -171.852 Base-Backbone interact. energy: -0.001 local terms energy: -168.050661 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -52.250 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: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -601.979680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.979680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.039636 (E_RNA) where: Base-Base interactions energy: -444.222 where: short stacking energy: -169.564 Base-Backbone interact. energy: -0.001 local terms energy: -157.816955 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -588.620643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.103482 (E_RNA) where: Base-Base interactions energy: -428.287 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.002 local terms energy: -160.814134 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -587.615501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.615501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.087567 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.014 local terms energy: -154.889477 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -50.129 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: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -582.288925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.288925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.742583 (E_RNA) where: Base-Base interactions energy: -432.401 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.002 local terms energy: -150.459281 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -564.327042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.327042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.793226 (E_RNA) where: Base-Base interactions energy: -417.989 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.251 local terms energy: -146.553832 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -50.150 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: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -502.315203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.315203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.227288 (E_RNA) where: Base-Base interactions energy: -376.848 where: short stacking energy: -141.142 Base-Backbone interact. energy: 0.570 local terms energy: -127.949671 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -508.250059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.250059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.925950 (E_RNA) where: Base-Base interactions energy: -378.185 where: short stacking energy: -131.953 Base-Backbone interact. energy: -0.431 local terms energy: -131.309409 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -40.556 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: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -492.147120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.147120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.105832 (E_RNA) where: Base-Base interactions energy: -365.534 where: short stacking energy: -134.478 Base-Backbone interact. energy: -0.885 local terms energy: -127.686819 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -611.674197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.674197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.855909 (E_RNA) where: Base-Base interactions energy: -450.307 where: short stacking energy: -174.683 Base-Backbone interact. energy: -0.000 local terms energy: -161.700556 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.182 (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: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -603.873901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.873901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.018883 (E_RNA) where: Base-Base interactions energy: -441.583 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.001 local terms energy: -162.434911 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -52.384 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: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -591.951850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.951850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.066879 (E_RNA) where: Base-Base interactions energy: -436.945 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.001 local terms energy: -155.120809 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -592.434809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.434809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.646115 (E_RNA) where: Base-Base interactions energy: -428.888 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.002 local terms energy: -163.755639 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -590.793405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.793405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.937241 (E_RNA) where: Base-Base interactions energy: -432.065 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.239 local terms energy: -158.632842 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -50.678 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: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -572.622725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.622725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.116592 (E_RNA) where: Base-Base interactions energy: -421.569 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.011 local terms energy: -152.384862 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -575.749046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.749046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.955847 (E_RNA) where: Base-Base interactions energy: -428.745 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.045 local terms energy: -147.165594 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -504.063003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.063003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.660097 (E_RNA) where: Base-Base interactions energy: -374.275 where: short stacking energy: -135.671 Base-Backbone interact. energy: 0.432 local terms energy: -130.817150 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -501.585414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.585414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.535247 (E_RNA) where: Base-Base interactions energy: -371.625 where: short stacking energy: -129.093 Base-Backbone interact. energy: -0.996 local terms energy: -130.914451 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -496.756648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.756648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.927565 (E_RNA) where: Base-Base interactions energy: -386.104 where: short stacking energy: -142.897 Base-Backbone interact. energy: 3.742 local terms energy: -117.565721 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -615.222272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.222272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.628363 (E_RNA) where: Base-Base interactions energy: -443.121 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.001 local terms energy: -172.505693 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -608.778690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.778690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.014603 (E_RNA) where: Base-Base interactions energy: -434.259 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.001 local terms energy: -174.755378 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -595.422443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.422443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.763996 (E_RNA) where: Base-Base interactions energy: -442.768 where: short stacking energy: -170.804 Base-Backbone interact. energy: -0.042 local terms energy: -152.954242 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -599.204909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.204909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.290992 (E_RNA) where: Base-Base interactions energy: -438.346 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.002 local terms energy: -160.942832 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -49.214 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: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -578.137937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.137937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.338996 (E_RNA) where: Base-Base interactions energy: -425.113 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.096 local terms energy: -153.130788 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -50.453 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: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -573.601718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.601718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.728150 (E_RNA) where: Base-Base interactions energy: -428.045 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.000 local terms energy: -147.011595 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -556.455918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.455918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.711682 (E_RNA) where: Base-Base interactions energy: -418.345 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.256 local terms energy: -138.111134 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -506.095628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.095628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.796071 (E_RNA) where: Base-Base interactions energy: -379.410 where: short stacking energy: -145.478 Base-Backbone interact. energy: 1.524 local terms energy: -129.909814 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -504.396891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.396891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.636926 (E_RNA) where: Base-Base interactions energy: -370.527 where: short stacking energy: -138.079 Base-Backbone interact. energy: 0.066 local terms energy: -136.175899 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -495.004350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.004350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.450612 (E_RNA) where: Base-Base interactions energy: -368.773 where: short stacking energy: -139.744 Base-Backbone interact. energy: -0.503 local terms energy: -127.174156 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -607.812446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.812446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.012490 (E_RNA) where: Base-Base interactions energy: -448.114 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.001 local terms energy: -159.897786 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -49.585 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: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -601.576547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.576547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.912583 (E_RNA) where: Base-Base interactions energy: -439.323 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.008 local terms energy: -162.661179 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -598.282637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.282637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.624896 (E_RNA) where: Base-Base interactions energy: -439.256 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.001 local terms energy: -159.367660 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -585.060288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.060288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.618142 (E_RNA) where: Base-Base interactions energy: -428.900 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.634 local terms energy: -156.084510 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -582.725142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.725142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.894526 (E_RNA) where: Base-Base interactions energy: -432.985 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.008 local terms energy: -149.901768 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -51.218 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: 208 Temperature: 1.150000 Total energy: -575.942690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.942690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.285147 (E_RNA) where: Base-Base interactions energy: -433.244 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.000 local terms energy: -145.175657 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.135 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -566.973339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.973339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.404032 (E_RNA) where: Base-Base interactions energy: -423.232 where: short stacking energy: -164.183 Base-Backbone interact. energy: 0.303 local terms energy: -144.474406 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -47.862 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: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -509.448852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.448852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.617882 (E_RNA) where: Base-Base interactions energy: -373.125 where: short stacking energy: -141.747 Base-Backbone interact. energy: -0.171 local terms energy: -139.321714 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -491.588382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.588382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.350348 (E_RNA) where: Base-Base interactions energy: -367.647 where: short stacking energy: -134.062 Base-Backbone interact. energy: -0.533 local terms energy: -124.169965 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -38.068 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: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -467.372207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.372207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.470801 (E_RNA) where: Base-Base interactions energy: -355.461 where: short stacking energy: -135.074 Base-Backbone interact. energy: -0.137 local terms energy: -115.872983 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -617.557596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.557596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.770888 (E_RNA) where: Base-Base interactions energy: -447.996 where: short stacking energy: -174.611 Base-Backbone interact. energy: -0.002 local terms energy: -169.772350 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -50.430 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: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -604.798999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.798999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.359887 (E_RNA) where: Base-Base interactions energy: -440.814 where: short stacking energy: -171.737 Base-Backbone interact. energy: -0.001 local terms energy: -164.545138 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -605.938637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.938637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.001782 (E_RNA) where: Base-Base interactions energy: -441.061 where: short stacking energy: -169.644 Base-Backbone interact. energy: -0.291 local terms energy: -164.650632 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -51.121 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: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -584.509937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.509937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.900470 (E_RNA) where: Base-Base interactions energy: -432.823 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.001 local terms energy: -152.076942 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -48.242 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: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -590.410719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.410719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.915874 (E_RNA) where: Base-Base interactions energy: -430.254 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.001 local terms energy: -160.660687 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -50.788 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: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -563.777357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.777357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.994201 (E_RNA) where: Base-Base interactions energy: -413.232 where: short stacking energy: -151.873 Base-Backbone interact. energy: -0.001 local terms energy: -150.761001 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -551.378024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.378024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.725287 (E_RNA) where: Base-Base interactions energy: -420.370 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.045 local terms energy: -131.310452 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -48.255 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: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -512.581624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.581624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.216019 (E_RNA) where: Base-Base interactions energy: -386.470 where: short stacking energy: -145.327 Base-Backbone interact. energy: -1.092 local terms energy: -129.653238 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -494.299935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.299935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.450285 (E_RNA) where: Base-Base interactions energy: -366.954 where: short stacking energy: -134.673 Base-Backbone interact. energy: 1.495 local terms energy: -130.991263 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -470.699280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.699280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.636306 (E_RNA) where: Base-Base interactions energy: -356.837 where: short stacking energy: -122.490 Base-Backbone interact. energy: 0.412 local terms energy: -116.210764 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -612.854557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.854557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.969076 (E_RNA) where: Base-Base interactions energy: -444.487 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.158 local terms energy: -168.323638 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -50.314 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: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -604.040729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.040729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.122549 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.012 local terms energy: -163.064682 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -50.316 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: 210 Temperature: 1.000000 Total energy: -593.643864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.643864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.990260 (E_RNA) where: Base-Base interactions energy: -435.724 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.632 local terms energy: -157.633662 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -580.263929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.263929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.315603 (E_RNA) where: Base-Base interactions energy: -427.031 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.023 local terms energy: -153.261061 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -580.690285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.690285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.793944 (E_RNA) where: Base-Base interactions energy: -429.000 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.013 local terms energy: -151.780964 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -573.827003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.827003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.871998 (E_RNA) where: Base-Base interactions energy: -432.763 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.004 local terms energy: -141.105037 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -50.632 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: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -514.474037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.474037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.054321 (E_RNA) where: Base-Base interactions energy: -381.039 where: short stacking energy: -135.122 Base-Backbone interact. energy: 0.774 local terms energy: -135.789056 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -38.219 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: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -558.777720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.777720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.213052 (E_RNA) where: Base-Base interactions energy: -419.981 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.001 local terms energy: -139.231076 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -45.009 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: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -483.526581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.526581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.818126 (E_RNA) where: Base-Base interactions energy: -362.032 where: short stacking energy: -120.037 Base-Backbone interact. energy: 3.261 local terms energy: -125.046803 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -38.170 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: 210 Temperature: 1.350000 Total energy: -510.931283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.931283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.106892 (E_RNA) where: Base-Base interactions energy: -386.991 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.493 local terms energy: -125.623168 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -618.541258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.541258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.607410 (E_RNA) where: Base-Base interactions energy: -447.683 where: short stacking energy: -176.078 Base-Backbone interact. energy: -0.575 local terms energy: -170.348721 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -595.811130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.811130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.126688 (E_RNA) where: Base-Base interactions energy: -436.562 where: short stacking energy: -174.615 Base-Backbone interact. energy: -0.001 local terms energy: -159.931619 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -603.884265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.884265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.091285 (E_RNA) where: Base-Base interactions energy: -443.160 where: short stacking energy: -172.768 Base-Backbone interact. energy: -0.002 local terms energy: -160.929990 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -581.242383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.242383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.609104 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.003 local terms energy: -149.983707 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -44.999 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: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -576.833398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.833398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.843428 (E_RNA) where: Base-Base interactions energy: -423.592 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.002 local terms energy: -154.249539 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -584.769306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.769306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.958252 (E_RNA) where: Base-Base interactions energy: -427.658 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.334 local terms energy: -156.965681 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -49.080 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: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -512.625628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.625628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.006270 (E_RNA) where: Base-Base interactions energy: -382.469 where: short stacking energy: -142.870 Base-Backbone interact. energy: 0.869 local terms energy: -132.406480 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -554.713489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.713489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.749300 (E_RNA) where: Base-Base interactions energy: -410.542 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.002 local terms energy: -145.204964 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -490.730775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.730775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.897826 (E_RNA) where: Base-Base interactions energy: -375.244 where: short stacking energy: -144.302 Base-Backbone interact. energy: -0.017 local terms energy: -118.636545 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -36.656 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: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -488.139064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.139064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.808162 (E_RNA) where: Base-Base interactions energy: -375.630 where: short stacking energy: -140.996 Base-Backbone interact. energy: -1.056 local terms energy: -112.121741 where: bonds (distance) C4'-P energy: -9.556 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -38.715 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: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -598.075083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.075083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.075083 (E_RNA) where: Base-Base interactions energy: -442.775 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.031 local terms energy: -155.268286 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -51.540 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: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -608.504425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.504425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.811205 (E_RNA) where: Base-Base interactions energy: -444.692 where: short stacking energy: -174.820 Base-Backbone interact. energy: -0.002 local terms energy: -164.117537 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -597.349869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.349869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.431528 (E_RNA) where: Base-Base interactions energy: -437.534 where: short stacking energy: -169.894 Base-Backbone interact. energy: -0.041 local terms energy: -160.242003 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -586.121917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.121917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.233089 (E_RNA) where: Base-Base interactions energy: -436.285 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.003 local terms energy: -150.042049 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -587.800772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.800772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.477544 (E_RNA) where: Base-Base interactions energy: -427.065 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.002 local terms energy: -161.410362 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -573.810469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.810469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.980011 (E_RNA) where: Base-Base interactions energy: -428.358 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.001 local terms energy: -145.620959 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -46.906 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: 212 Temperature: 1.200000 Total energy: -577.429391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.429391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.710421 (E_RNA) where: Base-Base interactions energy: -425.814 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.090 local terms energy: -151.806029 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -505.121096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.121096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.959107 (E_RNA) where: Base-Base interactions energy: -376.237 where: short stacking energy: -140.366 Base-Backbone interact. energy: -0.194 local terms energy: -131.528323 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -514.741612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.741612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.754504 (E_RNA) where: Base-Base interactions energy: -378.952 where: short stacking energy: -142.045 Base-Backbone interact. energy: 1.446 local terms energy: -138.248762 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -485.377545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.377545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.281259 (E_RNA) where: Base-Base interactions energy: -353.249 where: short stacking energy: -131.765 Base-Backbone interact. energy: -0.096 local terms energy: -135.936221 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -594.085929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.085929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.129569 (E_RNA) where: Base-Base interactions energy: -438.328 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.001 local terms energy: -155.892552 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -598.168876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.168876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.214348 (E_RNA) where: Base-Base interactions energy: -440.572 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.002 local terms energy: -157.640442 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -51.467 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: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -597.413823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.413823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.853664 (E_RNA) where: Base-Base interactions energy: -441.264 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.009 local terms energy: -156.581044 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.701 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: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -593.989481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.989481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.097587 (E_RNA) where: Base-Base interactions energy: -440.901 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.241 local terms energy: -152.955580 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -587.879365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.879365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.197695 (E_RNA) where: Base-Base interactions energy: -428.254 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.168 local terms energy: -159.775548 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -49.863 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: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -570.626954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.626954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.945832 (E_RNA) where: Base-Base interactions energy: -430.784 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.003 local terms energy: -140.158929 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -50.643 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: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -574.724438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.724438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.083328 (E_RNA) where: Base-Base interactions energy: -419.341 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.004 local terms energy: -155.738576 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -48.191 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: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -518.834147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.834147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.239797 (E_RNA) where: Base-Base interactions energy: -395.126 where: short stacking energy: -148.191 Base-Backbone interact. energy: 0.550 local terms energy: -124.662841 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -40.323 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: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -495.618884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.618884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.476286 (E_RNA) where: Base-Base interactions energy: -375.014 where: short stacking energy: -137.914 Base-Backbone interact. energy: -0.370 local terms energy: -121.092177 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -484.411713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.411713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.864041 (E_RNA) where: Base-Base interactions energy: -369.945 where: short stacking energy: -142.008 Base-Backbone interact. energy: 1.208 local terms energy: -117.126970 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -607.293967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.293967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.590156 (E_RNA) where: Base-Base interactions energy: -441.507 where: short stacking energy: -171.870 Base-Backbone interact. energy: -0.016 local terms energy: -166.066591 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -594.726312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.808394 (E_RNA) where: Base-Base interactions energy: -442.986 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.003 local terms energy: -151.819654 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -46.259 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: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -599.523304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.523304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.906294 (E_RNA) where: Base-Base interactions energy: -439.131 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.001 local terms energy: -160.774184 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -586.941414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.941414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.434768 (E_RNA) where: Base-Base interactions energy: -426.522 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.002 local terms energy: -160.911207 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -583.127175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.127175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.243477 (E_RNA) where: Base-Base interactions energy: -424.908 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.000 local terms energy: -158.335619 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.267 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: 214 Temperature: 1.150000 Total energy: -586.873710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.873710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.012461 (E_RNA) where: Base-Base interactions energy: -436.786 where: short stacking energy: -172.110 Base-Backbone interact. energy: -0.000 local terms energy: -150.225761 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -50.937 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: 214 Temperature: 1.200000 Total energy: -575.699754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.699754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.887434 (E_RNA) where: Base-Base interactions energy: -426.342 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.003 local terms energy: -149.542858 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -514.828706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.828706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.551072 (E_RNA) where: Base-Base interactions energy: -370.368 where: short stacking energy: -132.647 Base-Backbone interact. energy: -0.152 local terms energy: -145.030813 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -508.753414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.753414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.161156 (E_RNA) where: Base-Base interactions energy: -383.329 where: short stacking energy: -137.773 Base-Backbone interact. energy: 2.053 local terms energy: -127.885489 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -37.685 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: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -526.198147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.198147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.806758 (E_RNA) where: Base-Base interactions energy: -395.787 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.226 local terms energy: -130.793198 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -46.332 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: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -602.148649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.148649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.951055 (E_RNA) where: Base-Base interactions energy: -430.011 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.004 local terms energy: -172.936540 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -609.726873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.726873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.954886 (E_RNA) where: Base-Base interactions energy: -445.963 where: short stacking energy: -172.970 Base-Backbone interact. energy: -0.003 local terms energy: -163.989137 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -585.739492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.739492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.101441 (E_RNA) where: Base-Base interactions energy: -429.789 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.042 local terms energy: -157.831788 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -591.833528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.833528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.196463 (E_RNA) where: Base-Base interactions energy: -438.077 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.001 local terms energy: -154.118326 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -584.398686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.398686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.166958 (E_RNA) where: Base-Base interactions energy: -434.358 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.000 local terms energy: -150.809077 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -50.007 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: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -576.257034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.257034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.596625 (E_RNA) where: Base-Base interactions energy: -424.691 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.003 local terms energy: -151.902905 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -48.326 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: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -572.630133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.630133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.976035 (E_RNA) where: Base-Base interactions energy: -422.505 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.001 local terms energy: -151.358572 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -521.255831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.255831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.603459 (E_RNA) where: Base-Base interactions energy: -385.452 where: short stacking energy: -145.649 Base-Backbone interact. energy: -1.314 local terms energy: -135.836515 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -494.960531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.960531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.529019 (E_RNA) where: Base-Base interactions energy: -378.130 where: short stacking energy: -132.190 Base-Backbone interact. energy: 8.791 local terms energy: -126.190700 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -521.015252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.015252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.492677 (E_RNA) where: Base-Base interactions energy: -392.376 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.001 local terms energy: -129.116393 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -612.254724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.254724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.583299 (E_RNA) where: Base-Base interactions energy: -435.970 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.001 local terms energy: -176.611497 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -601.374002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.374002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.525240 (E_RNA) where: Base-Base interactions energy: -434.481 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.123 local terms energy: -166.920575 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -50.725 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: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -585.324177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.324177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.643041 (E_RNA) where: Base-Base interactions energy: -433.894 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.001 local terms energy: -153.872569 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -588.802710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.802710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.990606 (E_RNA) where: Base-Base interactions energy: -437.085 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.002 local terms energy: -151.903572 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -574.815736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.815736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.202620 (E_RNA) where: Base-Base interactions energy: -427.990 where: short stacking energy: -169.256 Base-Backbone interact. energy: -0.006 local terms energy: -147.206718 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -576.747834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.747834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.886138 (E_RNA) where: Base-Base interactions energy: -417.352 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.239 local terms energy: -159.295087 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.879 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -521.496066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.496066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.861175 (E_RNA) where: Base-Base interactions energy: -402.660 where: short stacking energy: -152.291 Base-Backbone interact. energy: 1.872 local terms energy: -121.073417 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -559.977408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.977408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.385140 (E_RNA) where: Base-Base interactions energy: -423.612 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.634 local terms energy: -137.183467 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -543.548567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.548567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.781416 (E_RNA) where: Base-Base interactions energy: -407.932 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.009 local terms energy: -135.840629 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -48.132 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: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -497.873799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.873799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.834586 (E_RNA) where: Base-Base interactions energy: -366.433 where: short stacking energy: -135.802 Base-Backbone interact. energy: -0.621 local terms energy: -132.779678 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -610.373118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.373118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.442689 (E_RNA) where: Base-Base interactions energy: -442.772 where: short stacking energy: -172.928 Base-Backbone interact. energy: -0.002 local terms energy: -167.668540 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -51.920 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: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -604.594212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.594212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.749668 (E_RNA) where: Base-Base interactions energy: -442.680 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.001 local terms energy: -162.068596 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -49.594 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: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -591.247379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.247379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.501114 (E_RNA) where: Base-Base interactions energy: -436.748 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.016 local terms energy: -154.737612 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -49.720 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: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -589.690167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.690167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.041564 (E_RNA) where: Base-Base interactions energy: -427.596 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.239 local terms energy: -162.206149 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -49.013 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: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -587.119443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.119443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.222781 (E_RNA) where: Base-Base interactions energy: -434.405 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.051 local terms energy: -152.767436 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -51.136 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: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -574.453386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.453386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.231608 (E_RNA) where: Base-Base interactions energy: -418.370 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.001 local terms energy: -156.861131 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -517.229220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.229220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.918676 (E_RNA) where: Base-Base interactions energy: -386.177 where: short stacking energy: -141.870 Base-Backbone interact. energy: -0.819 local terms energy: -130.922693 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -39.156 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: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -562.628646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.628646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.968812 (E_RNA) where: Base-Base interactions energy: -423.915 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.128 local terms energy: -138.925198 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -551.402055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.402055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.788246 (E_RNA) where: Base-Base interactions energy: -406.611 where: short stacking energy: -155.235 Base-Backbone interact. energy: -0.007 local terms energy: -145.170511 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -504.256975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.256975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.639899 (E_RNA) where: Base-Base interactions energy: -371.457 where: short stacking energy: -130.440 Base-Backbone interact. energy: 0.466 local terms energy: -133.649458 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -612.287138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.287138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.437193 (E_RNA) where: Base-Base interactions energy: -444.578 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.163 local terms energy: -167.965997 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -607.431405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.431405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.947773 (E_RNA) where: Base-Base interactions energy: -448.747 where: short stacking energy: -174.706 Base-Backbone interact. energy: -0.239 local terms energy: -158.962227 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -591.674181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.674181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.186487 (E_RNA) where: Base-Base interactions energy: -447.997 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.123 local terms energy: -144.066167 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -585.909550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.909550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.361154 (E_RNA) where: Base-Base interactions energy: -435.802 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.007 local terms energy: -150.552721 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -50.396 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: 218 Temperature: 1.100000 Total energy: -583.105440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.105440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.159676 (E_RNA) where: Base-Base interactions energy: -428.551 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.010 local terms energy: -154.599344 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -49.392 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: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -573.154203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.154203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.808290 (E_RNA) where: Base-Base interactions energy: -424.602 where: short stacking energy: -157.808 Base-Backbone interact. energy: 0.393 local terms energy: -149.598826 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.311 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: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -578.586885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.586885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.928081 (E_RNA) where: Base-Base interactions energy: -429.493 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.017 local terms energy: -149.417926 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -49.830 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: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -510.983987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.983987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.928597 (E_RNA) where: Base-Base interactions energy: -381.591 where: short stacking energy: -139.945 Base-Backbone interact. energy: 2.772 local terms energy: -133.109638 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -560.037278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.037278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.185606 (E_RNA) where: Base-Base interactions energy: -428.049 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.007 local terms energy: -132.129755 where: bonds (distance) C4'-P energy: -7.201 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -47.841 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: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -484.727600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.727600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.492131 (E_RNA) where: Base-Base interactions energy: -359.745 where: short stacking energy: -130.377 Base-Backbone interact. energy: 4.530 local terms energy: -133.277130 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 3.765 (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: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -600.598309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.598309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.894073 (E_RNA) where: Base-Base interactions energy: -440.327 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.005 local terms energy: -161.444889 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -623.162724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.162724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.239079 (E_RNA) where: Base-Base interactions energy: -448.976 where: short stacking energy: -175.169 Base-Backbone interact. energy: -0.002 local terms energy: -174.260842 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -595.071612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.071612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.487619 (E_RNA) where: Base-Base interactions energy: -432.934 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.051 local terms energy: -162.503242 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -50.115 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: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -595.405896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.405896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.695201 (E_RNA) where: Base-Base interactions energy: -434.756 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.036 local terms energy: -160.903216 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -51.795 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: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -574.671945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.671945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.071255 (E_RNA) where: Base-Base interactions energy: -416.026 where: short stacking energy: -156.463 Base-Backbone interact. energy: -0.288 local terms energy: -158.758080 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -50.128 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: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -564.103263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.103263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.537098 (E_RNA) where: Base-Base interactions energy: -410.171 where: short stacking energy: -151.822 Base-Backbone interact. energy: -0.002 local terms energy: -154.363939 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -47.706 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: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -570.261856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.261856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.355803 (E_RNA) where: Base-Base interactions energy: -435.129 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.001 local terms energy: -135.225938 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -47.699 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: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -574.178566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.178566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.913493 (E_RNA) where: Base-Base interactions energy: -413.739 where: short stacking energy: -159.172 Base-Backbone interact. energy: -0.609 local terms energy: -160.565902 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -485.403564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.403564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.739506 (E_RNA) where: Base-Base interactions energy: -378.279 where: short stacking energy: -138.576 Base-Backbone interact. energy: -0.219 local terms energy: -108.240766 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -486.264294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.264294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.872914 (E_RNA) where: Base-Base interactions energy: -359.741 where: short stacking energy: -140.661 Base-Backbone interact. energy: 1.653 local terms energy: -133.785005 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -607.168441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.168441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.510558 (E_RNA) where: Base-Base interactions energy: -441.440 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.001 local terms energy: -166.069506 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -596.233852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.233852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.340714 (E_RNA) where: Base-Base interactions energy: -440.796 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.001 local terms energy: -155.543840 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -49.460 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: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -603.429926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.429926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.739315 (E_RNA) where: Base-Base interactions energy: -432.045 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.042 local terms energy: -171.652646 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -50.241 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: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -592.666330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.666330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.929016 (E_RNA) where: Base-Base interactions energy: -440.327 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.001 local terms energy: -152.600860 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -589.363920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.363920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.444021 (E_RNA) where: Base-Base interactions energy: -435.816 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.041 local terms energy: -153.586700 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -51.767 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: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -570.412524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.412524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.657772 (E_RNA) where: Base-Base interactions energy: -426.550 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.018 local terms energy: -144.089566 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -48.083 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: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -588.209415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.209415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.566119 (E_RNA) where: Base-Base interactions energy: -431.538 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.001 local terms energy: -157.027551 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -553.464701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.464701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.626452 (E_RNA) where: Base-Base interactions energy: -408.832 where: short stacking energy: -149.592 Base-Backbone interact. energy: -0.169 local terms energy: -144.625047 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -47.919 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: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -484.670660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.670660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.223783 (E_RNA) where: Base-Base interactions energy: -361.423 where: short stacking energy: -126.907 Base-Backbone interact. energy: 0.013 local terms energy: -123.814358 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -493.530702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.530702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.816579 (E_RNA) where: Base-Base interactions energy: -364.977 where: short stacking energy: -138.267 Base-Backbone interact. energy: 0.996 local terms energy: -131.835486 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -607.921990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.921990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.044888 (E_RNA) where: Base-Base interactions energy: -440.157 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.001 local terms energy: -167.886452 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -48.335 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: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -601.223329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.223329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.348054 (E_RNA) where: Base-Base interactions energy: -442.328 where: short stacking energy: -170.913 Base-Backbone interact. energy: -0.041 local terms energy: -159.159045 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -599.637604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.637604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.878346 (E_RNA) where: Base-Base interactions energy: -441.485 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.001 local terms energy: -158.392006 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -590.769959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.769959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.088746 (E_RNA) where: Base-Base interactions energy: -432.405 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.001 local terms energy: -158.682685 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -589.036344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.036344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.376368 (E_RNA) where: Base-Base interactions energy: -429.674 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.001 local terms energy: -159.701743 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -50.007 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: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -579.072389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.072389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.297133 (E_RNA) where: Base-Base interactions energy: -419.585 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.003 local terms energy: -159.709737 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -50.420 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: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -578.844448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.844448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.951266 (E_RNA) where: Base-Base interactions energy: -424.838 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.001 local terms energy: -154.111851 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -47.960 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: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -549.123866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.123866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.620768 (E_RNA) where: Base-Base interactions energy: -408.137 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.003 local terms energy: -141.481477 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -47.475 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: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -496.510111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.510111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.117218 (E_RNA) where: Base-Base interactions energy: -359.524 where: short stacking energy: -134.338 Base-Backbone interact. energy: -0.441 local terms energy: -139.152411 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -501.227170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.227170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.480190 (E_RNA) where: Base-Base interactions energy: -361.173 where: short stacking energy: -135.523 Base-Backbone interact. energy: 0.373 local terms energy: -146.680917 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -617.653258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.653258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.732151 (E_RNA) where: Base-Base interactions energy: -444.060 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.000 local terms energy: -174.232117 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -605.027513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.027513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.317527 (E_RNA) where: Base-Base interactions energy: -442.236 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.000 local terms energy: -163.081398 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -595.129341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.129341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.553306 (E_RNA) where: Base-Base interactions energy: -431.659 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.004 local terms energy: -164.083776 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -589.867874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.867874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.268398 (E_RNA) where: Base-Base interactions energy: -432.802 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.010 local terms energy: -157.456295 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -49.451 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: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -587.631349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.631349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.916605 (E_RNA) where: Base-Base interactions energy: -434.869 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.002 local terms energy: -153.045750 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -588.015639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.015639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.491800 (E_RNA) where: Base-Base interactions energy: -432.967 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.002 local terms energy: -155.522439 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -570.726920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.726920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.824249 (E_RNA) where: Base-Base interactions energy: -425.602 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.015 local terms energy: -145.207812 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -49.101 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: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -558.050776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.050776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.335898 (E_RNA) where: Base-Base interactions energy: -404.990 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.003 local terms energy: -153.342865 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -47.805 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: 222 Temperature: 1.300000 Total energy: -496.859007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.859007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.519561 (E_RNA) where: Base-Base interactions energy: -387.271 where: short stacking energy: -134.868 Base-Backbone interact. energy: 1.210 local terms energy: -111.459159 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -501.316963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.316963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.034409 (E_RNA) where: Base-Base interactions energy: -374.009 where: short stacking energy: -140.706 Base-Backbone interact. energy: -0.847 local terms energy: -127.178923 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -609.134820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.134820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.306915 (E_RNA) where: Base-Base interactions energy: -448.757 where: short stacking energy: -177.923 Base-Backbone interact. energy: -0.001 local terms energy: -160.549356 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -601.005773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.005773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.231093 (E_RNA) where: Base-Base interactions energy: -442.736 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.171 local terms energy: -158.324495 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -49.486 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: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -588.895299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.895299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.108757 (E_RNA) where: Base-Base interactions energy: -445.391 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.001 local terms energy: -143.716746 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -591.814718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.814718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.412592 (E_RNA) where: Base-Base interactions energy: -434.818 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.043 local terms energy: -157.551547 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -575.085596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.085596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.294162 (E_RNA) where: Base-Base interactions energy: -427.543 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.001 local terms energy: -147.750660 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -49.825 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: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -580.571445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.571445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.690346 (E_RNA) where: Base-Base interactions energy: -432.801 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.001 local terms energy: -147.888740 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -49.994 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: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -577.523143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.523143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.736916 (E_RNA) where: Base-Base interactions energy: -431.699 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.009 local terms energy: -146.028852 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -49.818 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: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -556.059538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.059538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.591747 (E_RNA) where: Base-Base interactions energy: -409.653 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.001 local terms energy: -146.937591 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -499.814998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.814998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.391563 (E_RNA) where: Base-Base interactions energy: -382.564 where: short stacking energy: -142.967 Base-Backbone interact. energy: 1.290 local terms energy: -120.117453 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -513.407574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.407574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.844908 (E_RNA) where: Base-Base interactions energy: -383.628 where: short stacking energy: -145.853 Base-Backbone interact. energy: -1.092 local terms energy: -130.124420 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -612.853713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.853713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.110311 (E_RNA) where: Base-Base interactions energy: -441.171 where: short stacking energy: -171.660 Base-Backbone interact. energy: -0.002 local terms energy: -171.937333 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -593.925543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.925543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.056289 (E_RNA) where: Base-Base interactions energy: -437.535 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.001 local terms energy: -157.275866 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -598.883900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.883900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.057431 (E_RNA) where: Base-Base interactions energy: -435.111 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.001 local terms energy: -163.945341 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -588.861862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.861862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.207264 (E_RNA) where: Base-Base interactions energy: -425.286 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.002 local terms energy: -163.919614 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -583.659909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.659909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.785977 (E_RNA) where: Base-Base interactions energy: -425.954 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.001 local terms energy: -157.830164 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -571.943581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.943581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.120380 (E_RNA) where: Base-Base interactions energy: -429.433 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.031 local terms energy: -142.656077 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -49.180 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: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -586.011461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.011461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.465435 (E_RNA) where: Base-Base interactions energy: -434.369 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.002 local terms energy: -152.093999 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -551.050493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.050493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.332069 (E_RNA) where: Base-Base interactions energy: -414.313 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.002 local terms energy: -137.017965 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.453 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: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -508.001945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.001945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.103288 (E_RNA) where: Base-Base interactions energy: -383.722 where: short stacking energy: -144.556 Base-Backbone interact. energy: 1.172 local terms energy: -126.553971 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -477.241113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.241113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.515227 (E_RNA) where: Base-Base interactions energy: -346.563 where: short stacking energy: -123.829 Base-Backbone interact. energy: -0.357 local terms energy: -132.595665 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -613.051256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.051256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.209768 (E_RNA) where: Base-Base interactions energy: -437.457 where: short stacking energy: -171.394 Base-Backbone interact. energy: -0.123 local terms energy: -175.629842 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -54.050 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: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -606.342927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.342927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.402672 (E_RNA) where: Base-Base interactions energy: -447.179 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.001 local terms energy: -159.222454 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -53.063 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: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -591.668359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.668359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.954579 (E_RNA) where: Base-Base interactions energy: -428.813 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.156 local terms energy: -162.985325 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -49.399 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: 225 Temperature: 1.050000 Total energy: -589.306187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.306187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.421560 (E_RNA) where: Base-Base interactions energy: -435.877 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.001 local terms energy: -153.543928 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -47.197 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: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -601.439143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.439143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.543408 (E_RNA) where: Base-Base interactions energy: -432.886 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.002 local terms energy: -168.655666 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -565.883783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.883783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.285143 (E_RNA) where: Base-Base interactions energy: -425.095 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.001 local terms energy: -141.189018 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -568.186882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.186882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.474715 (E_RNA) where: Base-Base interactions energy: -421.876 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.002 local terms energy: -146.597398 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -558.167057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.167057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.494142 (E_RNA) where: Base-Base interactions energy: -410.913 where: short stacking energy: -152.660 Base-Backbone interact. energy: -0.001 local terms energy: -147.579648 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -497.810245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.810245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.458297 (E_RNA) where: Base-Base interactions energy: -376.358 where: short stacking energy: -138.351 Base-Backbone interact. energy: 0.397 local terms energy: -122.497223 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -487.405846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.405846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.893111 (E_RNA) where: Base-Base interactions energy: -362.015 where: short stacking energy: -132.944 Base-Backbone interact. energy: -1.217 local terms energy: -128.661329 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 4.487 (S_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: 226 Temperature: 0.900000 Total energy: -609.019217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.019217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.220418 (E_RNA) where: Base-Base interactions energy: -446.788 where: short stacking energy: -175.936 Base-Backbone interact. energy: -0.289 local terms energy: -162.143895 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -52.101 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: 226 Temperature: 0.950000 Total energy: -611.520857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.520857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.571197 (E_RNA) where: Base-Base interactions energy: -446.642 where: short stacking energy: -175.985 Base-Backbone interact. energy: -0.001 local terms energy: -164.928743 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -49.995 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: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -595.669413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.669413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.961120 (E_RNA) where: Base-Base interactions energy: -443.776 where: short stacking energy: -172.642 Base-Backbone interact. energy: -0.000 local terms energy: -152.184822 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -51.664 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: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -598.317182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.317182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.815003 (E_RNA) where: Base-Base interactions energy: -436.387 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.001 local terms energy: -163.800018 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -587.134337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.134337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.459206 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.001 local terms energy: -152.089611 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -576.537034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.537034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.907237 (E_RNA) where: Base-Base interactions energy: -431.697 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.001 local terms energy: -145.209315 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -47.010 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: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -576.916786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.916786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.118635 (E_RNA) where: Base-Base interactions energy: -421.054 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.176 local terms energy: -155.888608 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -50.046 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: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -562.493950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.493950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.976236 (E_RNA) where: Base-Base interactions energy: -409.743 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.001 local terms energy: -153.232288 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -505.633195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.633195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.304310 (E_RNA) where: Base-Base interactions energy: -377.794 where: short stacking energy: -141.791 Base-Backbone interact. energy: 0.168 local terms energy: -128.678188 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -37.256 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: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -485.741195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.741195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.981003 (E_RNA) where: Base-Base interactions energy: -353.494 where: short stacking energy: -134.455 Base-Backbone interact. energy: 0.702 local terms energy: -134.188806 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -619.668842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.668842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.768757 (E_RNA) where: Base-Base interactions energy: -444.445 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.002 local terms energy: -175.321956 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -52.950 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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -610.035906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.035906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.325202 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -166.974 Base-Backbone interact. energy: 0.023 local terms energy: -171.566187 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -595.387083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.387083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.631392 (E_RNA) where: Base-Base interactions energy: -435.311 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.003 local terms energy: -160.317556 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -599.657516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.657516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.847589 (E_RNA) where: Base-Base interactions energy: -432.364 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.000 local terms energy: -167.483519 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -50.162 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: 227 Temperature: 1.100000 Total energy: -587.352562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.352562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.691033 (E_RNA) where: Base-Base interactions energy: -433.001 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.001 local terms energy: -156.407842 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -588.075786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.075786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.411212 (E_RNA) where: Base-Base interactions energy: -426.657 where: short stacking energy: -164.471 Base-Backbone interact. energy: -0.006 local terms energy: -161.747637 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -50.987 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: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -581.676145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.676145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.133424 (E_RNA) where: Base-Base interactions energy: -431.594 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.001 local terms energy: -150.538116 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -49.296 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: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -570.367344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.367344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.520135 (E_RNA) where: Base-Base interactions energy: -421.960 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.003 local terms energy: -148.735432 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -507.244027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.244027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.463436 (E_RNA) where: Base-Base interactions energy: -369.064 where: short stacking energy: -137.946 Base-Backbone interact. energy: -0.422 local terms energy: -141.978009 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -489.721073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.721073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.929781 (E_RNA) where: Base-Base interactions energy: -350.316 where: short stacking energy: -127.490 Base-Backbone interact. energy: -0.949 local terms energy: -139.665543 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -608.357149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.357149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.680237 (E_RNA) where: Base-Base interactions energy: -443.214 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.002 local terms energy: -165.862152 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -614.269818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.269818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.385907 (E_RNA) where: Base-Base interactions energy: -446.722 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.000 local terms energy: -167.663951 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -50.870 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: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -594.372905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.372905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.473827 (E_RNA) where: Base-Base interactions energy: -434.895 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.000 local terms energy: -159.578910 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -585.442589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.442589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.593151 (E_RNA) where: Base-Base interactions energy: -439.177 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.009 local terms energy: -146.406302 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -49.464 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: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -585.458670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.458670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.576777 (E_RNA) where: Base-Base interactions energy: -434.997 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.001 local terms energy: -150.578733 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -48.725 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: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -581.193861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.193861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.723354 (E_RNA) where: Base-Base interactions energy: -419.806 where: short stacking energy: -164.685 Base-Backbone interact. energy: 0.786 local terms energy: -162.703831 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -577.932919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.932919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.102295 (E_RNA) where: Base-Base interactions energy: -426.633 where: short stacking energy: -159.265 Base-Backbone interact. energy: -0.576 local terms energy: -150.893848 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -51.764 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: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -561.118253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.118253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.413510 (E_RNA) where: Base-Base interactions energy: -411.379 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.005 local terms energy: -150.029160 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -45.374 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: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -481.168434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.168434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.878726 (E_RNA) where: Base-Base interactions energy: -362.402 where: short stacking energy: -131.149 Base-Backbone interact. energy: -0.241 local terms energy: -122.235036 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -490.643551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.643551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.011099 (E_RNA) where: Base-Base interactions energy: -362.439 where: short stacking energy: -133.878 Base-Backbone interact. energy: 3.953 local terms energy: -134.525507 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -616.241190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.241190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.418008 (E_RNA) where: Base-Base interactions energy: -442.566 where: short stacking energy: -172.130 Base-Backbone interact. energy: -0.001 local terms energy: -173.851014 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -51.185 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: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -605.426082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.426082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.943266 (E_RNA) where: Base-Base interactions energy: -433.317 where: short stacking energy: -169.477 Base-Backbone interact. energy: -0.000 local terms energy: -172.732976 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -601.130500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.130500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.225093 (E_RNA) where: Base-Base interactions energy: -439.838 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.043 local terms energy: -161.344147 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -51.301 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: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -590.613534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.613534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.964196 (E_RNA) where: Base-Base interactions energy: -436.929 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.002 local terms energy: -154.033339 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -52.005 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: 229 Temperature: 1.100000 Total energy: -589.390129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.390129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.890020 (E_RNA) where: Base-Base interactions energy: -427.486 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.000 local terms energy: -162.403672 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -578.457913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.457913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.903908 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.000 local terms energy: -150.230175 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -567.265511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.265511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.671127 (E_RNA) where: Base-Base interactions energy: -420.411 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.577 local terms energy: -146.683175 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -576.576481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.576481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.884707 (E_RNA) where: Base-Base interactions energy: -421.992 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.001 local terms energy: -155.255024 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -497.216056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.216056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.887557 (E_RNA) where: Base-Base interactions energy: -364.144 where: short stacking energy: -124.552 Base-Backbone interact. energy: 0.394 local terms energy: -134.136973 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -40.198 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: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -479.631663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.631663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.654511 (E_RNA) where: Base-Base interactions energy: -368.570 where: short stacking energy: -138.169 Base-Backbone interact. energy: 2.399 local terms energy: -118.483754 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -615.715130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.715130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.799619 (E_RNA) where: Base-Base interactions energy: -443.133 where: short stacking energy: -171.136 Base-Backbone interact. energy: -0.006 local terms energy: -172.660677 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -52.819 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: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -605.939951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.939951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.265424 (E_RNA) where: Base-Base interactions energy: -435.193 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.002 local terms energy: -171.070806 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -51.902 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: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -595.851207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.851207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.335752 (E_RNA) where: Base-Base interactions energy: -439.316 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.001 local terms energy: -157.018790 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -50.768 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: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -587.938062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.938062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.083204 (E_RNA) where: Base-Base interactions energy: -439.408 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.009 local terms energy: -148.666756 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -49.083 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: 230 Temperature: 1.100000 Total energy: -584.592817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.592817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.933428 (E_RNA) where: Base-Base interactions energy: -431.736 where: short stacking energy: -173.762 Base-Backbone interact. energy: -0.001 local terms energy: -153.196616 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -582.657949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.657949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.070800 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.001 local terms energy: -160.964279 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -567.500685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.500685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.107132 (E_RNA) where: Base-Base interactions energy: -419.669 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.002 local terms energy: -148.436254 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -569.080922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.080922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.398129 (E_RNA) where: Base-Base interactions energy: -416.712 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.013 local terms energy: -152.673125 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -48.807 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: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -515.329878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.329878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.688606 (E_RNA) where: Base-Base interactions energy: -389.203 where: short stacking energy: -144.914 Base-Backbone interact. energy: 0.330 local terms energy: -126.815839 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -40.341 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: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -476.222941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.222941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.938278 (E_RNA) where: Base-Base interactions energy: -363.159 where: short stacking energy: -137.180 Base-Backbone interact. energy: 1.272 local terms energy: -118.050887 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -611.126201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.126201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.261415 (E_RNA) where: Base-Base interactions energy: -443.314 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.003 local terms energy: -167.944606 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -609.871444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.871444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.414855 (E_RNA) where: Base-Base interactions energy: -447.265 where: short stacking energy: -177.050 Base-Backbone interact. energy: -0.004 local terms energy: -163.146209 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -604.405672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.405672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.654235 (E_RNA) where: Base-Base interactions energy: -435.138 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.001 local terms energy: -169.515049 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -52.910 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: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -587.248028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.248028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.448772 (E_RNA) where: Base-Base interactions energy: -431.115 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.003 local terms energy: -156.331555 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -573.192908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.192908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.276972 (E_RNA) where: Base-Base interactions energy: -425.610 where: short stacking energy: -165.305 Base-Backbone interact. energy: -0.003 local terms energy: -147.664642 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -47.953 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: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -584.194304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.194304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.307518 (E_RNA) where: Base-Base interactions energy: -428.103 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.002 local terms energy: -156.202730 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -49.771 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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -569.859992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.859992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.398676 (E_RNA) where: Base-Base interactions energy: -421.521 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.001 local terms energy: -148.876499 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -49.382 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: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -561.220234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.220234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.792337 (E_RNA) where: Base-Base interactions energy: -417.849 where: short stacking energy: -163.033 Base-Backbone interact. energy: -0.304 local terms energy: -143.639192 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -47.795 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: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -504.280387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.280387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.081929 (E_RNA) where: Base-Base interactions energy: -380.425 where: short stacking energy: -145.019 Base-Backbone interact. energy: 0.323 local terms energy: -124.980232 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -478.424356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.424356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.267499 (E_RNA) where: Base-Base interactions energy: -362.602 where: short stacking energy: -133.698 Base-Backbone interact. energy: -0.655 local terms energy: -116.010490 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -610.412472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.412472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.559632 (E_RNA) where: Base-Base interactions energy: -447.996 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.240 local terms energy: -162.323229 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -50.779 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: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -605.545843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.545843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.800825 (E_RNA) where: Base-Base interactions energy: -441.956 where: short stacking energy: -170.965 Base-Backbone interact. energy: 0.271 local terms energy: -164.115581 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -50.555 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: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -596.664821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.664821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.961355 (E_RNA) where: Base-Base interactions energy: -437.934 where: short stacking energy: -168.797 Base-Backbone interact. energy: -0.006 local terms energy: -159.021351 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -595.978741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.978741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.132420 (E_RNA) where: Base-Base interactions energy: -438.439 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.002 local terms energy: -157.691933 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -580.518077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.518077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.820627 (E_RNA) where: Base-Base interactions energy: -427.876 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.043 local terms energy: -152.901317 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -50.099 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: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -572.468558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.468558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.645846 (E_RNA) where: Base-Base interactions energy: -429.940 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.001 local terms energy: -142.705277 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -48.970 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: 232 Temperature: 1.200000 Total energy: -588.296515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.296515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.596820 (E_RNA) where: Base-Base interactions energy: -432.696 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.003 local terms energy: -155.897788 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -50.117 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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -560.213550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.213550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.677219 (E_RNA) where: Base-Base interactions energy: -407.445 where: short stacking energy: -154.683 Base-Backbone interact. energy: -0.001 local terms energy: -153.231374 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -494.945363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.945363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.575252 (E_RNA) where: Base-Base interactions energy: -360.742 where: short stacking energy: -142.585 Base-Backbone interact. energy: -0.794 local terms energy: -136.038976 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -471.289517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.289517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.139638 (E_RNA) where: Base-Base interactions energy: -350.824 where: short stacking energy: -133.829 Base-Backbone interact. energy: -0.180 local terms energy: -122.135705 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -614.763221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.763221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.884947 (E_RNA) where: Base-Base interactions energy: -446.014 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.000 local terms energy: -168.870778 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -611.200491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.200491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.300311 (E_RNA) where: Base-Base interactions energy: -440.210 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.009 local terms energy: -171.081479 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -597.719256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.719256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.000517 (E_RNA) where: Base-Base interactions energy: -438.920 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.001 local terms energy: -159.079540 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -584.035940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.035940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.111728 (E_RNA) where: Base-Base interactions energy: -422.559 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.005 local terms energy: -161.547411 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -596.347163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.347163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.718919 (E_RNA) where: Base-Base interactions energy: -439.014 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.002 local terms energy: -157.702801 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -49.320 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: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -575.507834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.507834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.781143 (E_RNA) where: Base-Base interactions energy: -422.667 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.285 local terms energy: -152.828920 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -565.021867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.021867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.147155 (E_RNA) where: Base-Base interactions energy: -421.943 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.005 local terms energy: -143.199438 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -520.919584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.919584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.350104 (E_RNA) where: Base-Base interactions energy: -378.348 where: short stacking energy: -139.764 Base-Backbone interact. energy: 2.293 local terms energy: -148.295578 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -566.903325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.903325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.173201 (E_RNA) where: Base-Base interactions energy: -424.884 where: short stacking energy: -162.222 Base-Backbone interact. energy: 0.799 local terms energy: -143.088024 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -49.741 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: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -502.826341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.826341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.797699 (E_RNA) where: Base-Base interactions energy: -368.369 where: short stacking energy: -139.304 Base-Backbone interact. energy: -0.176 local terms energy: -139.252126 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -610.532161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.532161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.683207 (E_RNA) where: Base-Base interactions energy: -451.986 where: short stacking energy: -174.383 Base-Backbone interact. energy: -0.004 local terms energy: -159.974312 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -610.099603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.099603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.285395 (E_RNA) where: Base-Base interactions energy: -445.096 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.123 local terms energy: -165.066409 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -48.060 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: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -599.522856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.522856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.562768 (E_RNA) where: Base-Base interactions energy: -437.830 where: short stacking energy: -171.704 Base-Backbone interact. energy: -0.126 local terms energy: -162.766230 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -595.526616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.526616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.610885 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.018 local terms energy: -158.606609 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -594.552984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.552984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.920402 (E_RNA) where: Base-Base interactions energy: -441.564 where: short stacking energy: -164.466 Base-Backbone interact. energy: -0.041 local terms energy: -153.314529 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -49.294 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: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -579.478473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.478473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.997003 (E_RNA) where: Base-Base interactions energy: -419.798 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.113 local terms energy: -160.086012 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -50.514 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: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -576.528884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.528884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.641857 (E_RNA) where: Base-Base interactions energy: -435.175 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.009 local terms energy: -141.458428 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -46.693 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: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -522.934664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.934664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.623089 (E_RNA) where: Base-Base interactions energy: -378.878 where: short stacking energy: -138.475 Base-Backbone interact. energy: -0.220 local terms energy: -144.524779 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -39.143 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: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -564.271134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.271134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.864329 (E_RNA) where: Base-Base interactions energy: -413.409 where: short stacking energy: -156.458 Base-Backbone interact. energy: -0.228 local terms energy: -151.227260 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -50.864 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: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -482.174901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.174901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.385542 (E_RNA) where: Base-Base interactions energy: -349.473 where: short stacking energy: -129.998 Base-Backbone interact. energy: -0.362 local terms energy: -138.550100 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -608.498821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.498821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.860434 (E_RNA) where: Base-Base interactions energy: -445.694 where: short stacking energy: -177.180 Base-Backbone interact. energy: -0.158 local terms energy: -163.435268 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -605.994171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.994171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.147751 (E_RNA) where: Base-Base interactions energy: -435.852 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.578 local terms energy: -169.717964 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -607.344427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.344427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.493469 (E_RNA) where: Base-Base interactions energy: -439.989 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.001 local terms energy: -167.503496 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -583.611297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.611297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.280422 (E_RNA) where: Base-Base interactions energy: -433.720 where: short stacking energy: -170.961 Base-Backbone interact. energy: -0.130 local terms energy: -150.429557 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -578.743820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.743820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.933003 (E_RNA) where: Base-Base interactions energy: -432.515 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.001 local terms energy: -146.416954 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -48.153 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: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -578.948290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.948290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.323765 (E_RNA) where: Base-Base interactions energy: -423.146 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.122 local terms energy: -156.055621 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -567.519461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.519461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.892740 (E_RNA) where: Base-Base interactions energy: -417.380 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.003 local terms energy: -150.509575 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -568.927393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.927393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.152781 (E_RNA) where: Base-Base interactions energy: -413.769 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.004 local terms energy: -155.379265 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -50.435 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: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -501.677407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.677407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.175774 (E_RNA) where: Base-Base interactions energy: -372.894 where: short stacking energy: -129.931 Base-Backbone interact. energy: -0.122 local terms energy: -129.159285 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -42.797 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: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -496.187642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.187642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.759909 (E_RNA) where: Base-Base interactions energy: -363.763 where: short stacking energy: -133.599 Base-Backbone interact. energy: -0.066 local terms energy: -132.930410 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -40.591 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: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -613.126656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.126656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.246539 (E_RNA) where: Base-Base interactions energy: -446.130 where: short stacking energy: -173.682 Base-Backbone interact. energy: -0.290 local terms energy: -166.826398 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -52.424 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -593.114791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.114791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.369228 (E_RNA) where: Base-Base interactions energy: -436.820 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.001 local terms energy: -158.391437 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -604.836152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.836152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.885943 (E_RNA) where: Base-Base interactions energy: -445.459 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.003 local terms energy: -159.423902 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -52.484 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: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -589.812771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.812771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945026 (E_RNA) where: Base-Base interactions energy: -437.444 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.005 local terms energy: -152.677926 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -587.298082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.298082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.549195 (E_RNA) where: Base-Base interactions energy: -438.614 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.008 local terms energy: -148.927218 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -47.136 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: 236 Temperature: 1.150000 Total energy: -587.184233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.184233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.393735 (E_RNA) where: Base-Base interactions energy: -434.531 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.005 local terms energy: -152.857921 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -49.565 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: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -569.415770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.415770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.868340 (E_RNA) where: Base-Base interactions energy: -416.128 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.002 local terms energy: -153.738093 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -50.006 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: 236 Temperature: 1.250000 Total energy: -555.161904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.161904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.637072 (E_RNA) where: Base-Base interactions energy: -410.920 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.003 local terms energy: -144.714900 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -517.285870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.285870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.584700 (E_RNA) where: Base-Base interactions energy: -390.408 where: short stacking energy: -144.485 Base-Backbone interact. energy: 3.679 local terms energy: -130.855675 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -41.274 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: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -494.058585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.058585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.421152 (E_RNA) where: Base-Base interactions energy: -372.886 where: short stacking energy: -136.304 Base-Backbone interact. energy: 0.340 local terms energy: -122.875280 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -621.248912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.248912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.371090 (E_RNA) where: Base-Base interactions energy: -453.794 where: short stacking energy: -177.492 Base-Backbone interact. energy: -0.002 local terms energy: -167.575351 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -50.633 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: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -610.913096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.913096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.086256 (E_RNA) where: Base-Base interactions energy: -442.897 where: short stacking energy: -177.525 Base-Backbone interact. energy: -0.000 local terms energy: -168.293149 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -599.681736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.681736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.893496 (E_RNA) where: Base-Base interactions energy: -442.235 where: short stacking energy: -171.252 Base-Backbone interact. energy: -0.006 local terms energy: -157.653127 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -51.008 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: 237 Temperature: 1.050000 Total energy: -585.408098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.408098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.846151 (E_RNA) where: Base-Base interactions energy: -431.061 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.122 local terms energy: -154.662691 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -591.506631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.506631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.096748 (E_RNA) where: Base-Base interactions energy: -432.014 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.001 local terms energy: -160.705474 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -574.648277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.648277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.987445 (E_RNA) where: Base-Base interactions energy: -430.863 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.003 local terms energy: -144.121561 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -49.521 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: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -584.260397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.260397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.709277 (E_RNA) where: Base-Base interactions energy: -428.878 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.001 local terms energy: -155.830936 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -51.062 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: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -526.840883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.840883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.461036 (E_RNA) where: Base-Base interactions energy: -382.547 where: short stacking energy: -146.933 Base-Backbone interact. energy: -0.225 local terms energy: -144.689086 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -40.068 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: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -548.403647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.403647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.657695 (E_RNA) where: Base-Base interactions energy: -403.155 where: short stacking energy: -144.522 Base-Backbone interact. energy: -0.001 local terms energy: -145.501120 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -47.469 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: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -500.836780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.836780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.744187 (E_RNA) where: Base-Base interactions energy: -376.776 where: short stacking energy: -135.339 Base-Backbone interact. energy: -0.217 local terms energy: -127.750429 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 3.907 (S_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: 238 Temperature: 0.900000 Total energy: -615.038971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.038971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.390565 (E_RNA) where: Base-Base interactions energy: -442.577 where: short stacking energy: -170.982 Base-Backbone interact. energy: -0.004 local terms energy: -173.185508 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -606.152071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.152071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.290599 (E_RNA) where: Base-Base interactions energy: -445.770 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.041 local terms energy: -160.479103 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -51.150 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: 238 Temperature: 1.000000 Total energy: -593.257433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.257433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.456859 (E_RNA) where: Base-Base interactions energy: -427.099 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.239 local terms energy: -166.118987 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -594.087915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.087915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.181366 (E_RNA) where: Base-Base interactions energy: -434.561 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.000 local terms energy: -159.620324 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -49.245 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: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -579.411481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.411481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.558804 (E_RNA) where: Base-Base interactions energy: -427.741 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.001 local terms energy: -151.817557 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -577.146831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.146831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.458766 (E_RNA) where: Base-Base interactions energy: -419.982 where: short stacking energy: -157.917 Base-Backbone interact. energy: 0.539 local terms energy: -158.015654 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -567.909553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.909553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.464439 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.001 local terms energy: -153.049175 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -47.920 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: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -517.146418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.146418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.466628 (E_RNA) where: Base-Base interactions energy: -380.061 where: short stacking energy: -142.931 Base-Backbone interact. energy: 0.284 local terms energy: -138.689384 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -557.325582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.325582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.597685 (E_RNA) where: Base-Base interactions energy: -412.106 where: short stacking energy: -150.753 Base-Backbone interact. energy: -0.300 local terms energy: -145.190859 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -49.977 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: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -485.305063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.305063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.004445 (E_RNA) where: Base-Base interactions energy: -371.253 where: short stacking energy: -138.695 Base-Backbone interact. energy: 1.171 local terms energy: -117.922885 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 2.699 (S_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: 239 Temperature: 0.900000 Total energy: -609.410813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.410813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.489769 (E_RNA) where: Base-Base interactions energy: -443.765 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.001 local terms energy: -166.341915 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -599.922203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.922203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.240547 (E_RNA) where: Base-Base interactions energy: -444.248 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.009 local terms energy: -155.983051 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -596.817077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.817077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.527640 (E_RNA) where: Base-Base interactions energy: -432.938 where: short stacking energy: -173.379 Base-Backbone interact. energy: -0.043 local terms energy: -164.547130 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -51.351 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: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -588.611202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.611202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.686000 (E_RNA) where: Base-Base interactions energy: -437.710 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.042 local terms energy: -152.387062 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -583.068705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.068705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.557241 (E_RNA) where: Base-Base interactions energy: -427.545 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.006 local terms energy: -156.007110 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.214 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: 239 Temperature: 1.150000 Total energy: -580.673445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.673445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.301569 (E_RNA) where: Base-Base interactions energy: -422.930 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.004 local terms energy: -158.367102 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -578.994078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.994078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.204276 (E_RNA) where: Base-Base interactions energy: -428.448 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.001 local terms energy: -150.755801 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -551.887629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.887629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.241981 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.020 local terms energy: -132.393666 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -12.404 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -46.758 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: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -513.457381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.457381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.387159 (E_RNA) where: Base-Base interactions energy: -374.960 where: short stacking energy: -143.206 Base-Backbone interact. energy: -0.200 local terms energy: -140.226794 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -504.565777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.565777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.559030 (E_RNA) where: Base-Base interactions energy: -384.843 where: short stacking energy: -150.289 Base-Backbone interact. energy: 1.265 local terms energy: -121.980604 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -610.305803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.305803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.489722 (E_RNA) where: Base-Base interactions energy: -444.641 where: short stacking energy: -173.088 Base-Backbone interact. energy: -0.001 local terms energy: -165.847499 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -49.346 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: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -598.935878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.935878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.983121 (E_RNA) where: Base-Base interactions energy: -434.648 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.012 local terms energy: -164.323487 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -49.424 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: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -600.867220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.867220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.133620 (E_RNA) where: Base-Base interactions energy: -441.979 where: short stacking energy: -173.507 Base-Backbone interact. energy: -0.216 local terms energy: -158.939011 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -590.673438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.673438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.106765 (E_RNA) where: Base-Base interactions energy: -426.582 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.001 local terms energy: -165.538598 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -586.900443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.900443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.448484 (E_RNA) where: Base-Base interactions energy: -424.295 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.001 local terms energy: -163.152296 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -576.150111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.150111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.288424 (E_RNA) where: Base-Base interactions energy: -422.971 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.001 local terms energy: -153.316109 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -51.125 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: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -548.640764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.640764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.046819 (E_RNA) where: Base-Base interactions energy: -411.382 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.044 local terms energy: -137.620926 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -562.382006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.382006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.852555 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -156.576 Base-Backbone interact. energy: -0.322 local terms energy: -147.013640 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -505.567725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.567725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.879435 (E_RNA) where: Base-Base interactions energy: -393.120 where: short stacking energy: -142.558 Base-Backbone interact. energy: 1.890 local terms energy: -114.648859 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -8.166 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -40.356 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: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -504.753399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.753399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.167764 (E_RNA) where: Base-Base interactions energy: -380.324 where: short stacking energy: -134.006 Base-Backbone interact. energy: 0.433 local terms energy: -125.277184 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -608.458430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.458430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.687051 (E_RNA) where: Base-Base interactions energy: -447.032 where: short stacking energy: -174.646 Base-Backbone interact. energy: -0.043 local terms energy: -162.442606 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -604.872560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.872560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.221307 (E_RNA) where: Base-Base interactions energy: -437.151 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.000 local terms energy: -168.070386 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -51.654 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: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -600.914265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.914265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.001883 (E_RNA) where: Base-Base interactions energy: -444.276 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.002 local terms energy: -156.723727 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -51.051 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: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -593.717638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.717638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.997566 (E_RNA) where: Base-Base interactions energy: -434.177 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.001 local terms energy: -159.820309 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -52.052 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: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -580.249824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.249824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.520991 (E_RNA) where: Base-Base interactions energy: -427.984 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.001 local terms energy: -152.535461 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -569.785895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.785895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.477057 (E_RNA) where: Base-Base interactions energy: -426.407 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.380 local terms energy: -143.689732 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -48.233 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: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -579.032881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.032881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.052698 (E_RNA) where: Base-Base interactions energy: -424.802 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.001 local terms energy: -154.249263 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -48.116 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: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -516.089057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.089057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.527367 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.300 local terms energy: -124.898525 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -37.987 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: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -568.907571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.907571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.274016 (E_RNA) where: Base-Base interactions energy: -415.354 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.214 local terms energy: -153.705597 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -48.312 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: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -486.920897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.920897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.719891 (E_RNA) where: Base-Base interactions energy: -361.875 where: short stacking energy: -136.265 Base-Backbone interact. energy: -0.320 local terms energy: -127.524881 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -609.517132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.517132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.563438 (E_RNA) where: Base-Base interactions energy: -437.161 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.000 local terms energy: -172.401898 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -49.362 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: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -602.360447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.360447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.660775 (E_RNA) where: Base-Base interactions energy: -438.530 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.000 local terms energy: -164.129926 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -604.067000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.067000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.239717 (E_RNA) where: Base-Base interactions energy: -454.228 where: short stacking energy: -176.005 Base-Backbone interact. energy: -0.239 local terms energy: -149.772776 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -593.077361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.077361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.119096 (E_RNA) where: Base-Base interactions energy: -435.219 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.001 local terms energy: -157.898858 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -566.995630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.995630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.351845 (E_RNA) where: Base-Base interactions energy: -417.414 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.025 local terms energy: -149.912501 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -575.413663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.413663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.765800 (E_RNA) where: Base-Base interactions energy: -440.067 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.001 local terms energy: -135.697832 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -570.803025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.803025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.155626 (E_RNA) where: Base-Base interactions energy: -430.582 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.241 local terms energy: -140.332854 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -49.551 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: 242 Temperature: 1.250000 Total energy: -506.119612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.119612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.585839 (E_RNA) where: Base-Base interactions energy: -390.717 where: short stacking energy: -144.375 Base-Backbone interact. energy: -0.293 local terms energy: -115.575334 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -39.214 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: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -476.944892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.944892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.386787 (E_RNA) where: Base-Base interactions energy: -352.691 where: short stacking energy: -125.826 Base-Backbone interact. energy: 5.621 local terms energy: -133.316171 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -547.159974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.159974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.438978 (E_RNA) where: Base-Base interactions energy: -417.426 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.003 local terms energy: -130.009833 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -608.427398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.427398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.723611 (E_RNA) where: Base-Base interactions energy: -444.120 where: short stacking energy: -176.508 Base-Backbone interact. energy: -0.000 local terms energy: -164.603004 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -600.591087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.591087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.707059 (E_RNA) where: Base-Base interactions energy: -441.773 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.000 local terms energy: -158.933667 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -49.181 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: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -595.759326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.759326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.813673 (E_RNA) where: Base-Base interactions energy: -444.522 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.000 local terms energy: -151.291238 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -50.931 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: 243 Temperature: 1.050000 Total energy: -573.234528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.234528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.534534 (E_RNA) where: Base-Base interactions energy: -422.262 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.069 local terms energy: -151.593885 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -590.806069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.806069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.016157 (E_RNA) where: Base-Base interactions energy: -439.805 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.000 local terms energy: -151.210933 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -47.996 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: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -579.016623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.016623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.353310 (E_RNA) where: Base-Base interactions energy: -418.439 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.001 local terms energy: -160.912530 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -565.679667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.679667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.093312 (E_RNA) where: Base-Base interactions energy: -419.075 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.001 local terms energy: -147.017801 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -510.936679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.936679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.205249 (E_RNA) where: Base-Base interactions energy: -395.418 where: short stacking energy: -142.847 Base-Backbone interact. energy: 5.616 local terms energy: -123.402997 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -504.661240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.661240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.876011 (E_RNA) where: Base-Base interactions energy: -382.495 where: short stacking energy: -139.357 Base-Backbone interact. energy: -0.682 local terms energy: -121.698907 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -36.327 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: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -544.553151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.553151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.725529 (E_RNA) where: Base-Base interactions energy: -409.866 where: short stacking energy: -149.059 Base-Backbone interact. energy: -0.422 local terms energy: -134.599079 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -609.384351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.384351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.417680 (E_RNA) where: Base-Base interactions energy: -449.373 where: short stacking energy: -176.578 Base-Backbone interact. energy: -0.043 local terms energy: -160.001694 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.616 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: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -604.157188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.157188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.444632 (E_RNA) where: Base-Base interactions energy: -444.367 where: short stacking energy: -174.909 Base-Backbone interact. energy: -0.001 local terms energy: -160.076361 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -50.378 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: 244 Temperature: 1.000000 Total energy: -584.844424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.844424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.302655 (E_RNA) where: Base-Base interactions energy: -430.222 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.045 local terms energy: -157.175318 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -596.528714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.528714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.929709 (E_RNA) where: Base-Base interactions energy: -434.151 where: short stacking energy: -163.357 Base-Backbone interact. energy: -0.212 local terms energy: -162.566855 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -52.837 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -577.619405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.619405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.003602 (E_RNA) where: Base-Base interactions energy: -431.975 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.002 local terms energy: -146.026799 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -583.939798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.939798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.308871 (E_RNA) where: Base-Base interactions energy: -435.605 where: short stacking energy: -168.681 Base-Backbone interact. energy: -0.014 local terms energy: -148.689960 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -48.431 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: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -567.306493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.306493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.480149 (E_RNA) where: Base-Base interactions energy: -416.221 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.008 local terms energy: -151.250751 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -48.115 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: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -518.262088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.262088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.376680 (E_RNA) where: Base-Base interactions energy: -383.937 where: short stacking energy: -137.302 Base-Backbone interact. energy: 1.671 local terms energy: -138.110475 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -39.005 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: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -548.564089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.564089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.122196 (E_RNA) where: Base-Base interactions energy: -413.634 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.070 local terms energy: -135.418614 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -49.778 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: 244 Temperature: 1.350000 Total energy: -501.388701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.388701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.786288 (E_RNA) where: Base-Base interactions energy: -378.900 where: short stacking energy: -136.055 Base-Backbone interact. energy: 0.542 local terms energy: -123.428435 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -35.139 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: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -607.830636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.830636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.064852 (E_RNA) where: Base-Base interactions energy: -446.547 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.004 local terms energy: -161.513894 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -50.314 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: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -590.942379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.942379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.073819 (E_RNA) where: Base-Base interactions energy: -432.507 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.003 local terms energy: -161.788400 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -607.898963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.898963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.241525 (E_RNA) where: Base-Base interactions energy: -442.143 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.000 local terms energy: -166.098534 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -52.873 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -585.766324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.766324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.160650 (E_RNA) where: Base-Base interactions energy: -431.558 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.241 local terms energy: -154.361679 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -588.200501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.200501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.586273 (E_RNA) where: Base-Base interactions energy: -433.558 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.001 local terms energy: -155.340338 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -573.830724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.830724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.050194 (E_RNA) where: Base-Base interactions energy: -425.090 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.020 local terms energy: -148.940523 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -49.215 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: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -564.909563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.909563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.143902 (E_RNA) where: Base-Base interactions energy: -419.831 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.003 local terms energy: -145.309937 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -48.380 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: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -558.646152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.646152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.996236 (E_RNA) where: Base-Base interactions energy: -410.001 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.071 local terms energy: -148.924295 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -51.691 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: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -510.699069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.699069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.119700 (E_RNA) where: Base-Base interactions energy: -382.913 where: short stacking energy: -137.942 Base-Backbone interact. energy: 1.571 local terms energy: -129.776986 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -39.454 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: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -477.454558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.454558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.313732 (E_RNA) where: Base-Base interactions energy: -367.491 where: short stacking energy: -131.801 Base-Backbone interact. energy: -0.562 local terms energy: -110.260261 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -606.510212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.510212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.732570 (E_RNA) where: Base-Base interactions energy: -443.002 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.041 local terms energy: -163.689264 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -50.168 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: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -595.349105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.349105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.395549 (E_RNA) where: Base-Base interactions energy: -434.195 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.003 local terms energy: -161.873816 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -599.020985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.020985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.218680 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.006 local terms energy: -165.052279 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -596.990039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.990039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.215172 (E_RNA) where: Base-Base interactions energy: -434.011 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.002 local terms energy: -163.202157 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -50.532 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: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -590.309656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.309656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.600177 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.001 local terms energy: -164.170783 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -583.661716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.661716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.113185 (E_RNA) where: Base-Base interactions energy: -419.351 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.001 local terms energy: -164.760677 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -51.001 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: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -571.470041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.470041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.019900 (E_RNA) where: Base-Base interactions energy: -421.869 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.413 local terms energy: -149.737236 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -48.247 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: 246 Temperature: 1.250000 Total energy: -562.572067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.572067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.908056 (E_RNA) where: Base-Base interactions energy: -415.515 where: short stacking energy: -153.880 Base-Backbone interact. energy: -0.001 local terms energy: -149.299565 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -504.876329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.876329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.424426 (E_RNA) where: Base-Base interactions energy: -373.846 where: short stacking energy: -141.237 Base-Backbone interact. energy: 1.016 local terms energy: -132.594165 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -479.458556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.458556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.566573 (E_RNA) where: Base-Base interactions energy: -358.470 where: short stacking energy: -128.721 Base-Backbone interact. energy: 0.135 local terms energy: -124.231679 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -614.785891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.785891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.158540 (E_RNA) where: Base-Base interactions energy: -449.426 where: short stacking energy: -174.270 Base-Backbone interact. energy: -0.041 local terms energy: -165.691805 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -600.281136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.281136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.581274 (E_RNA) where: Base-Base interactions energy: -439.909 where: short stacking energy: -168.512 Base-Backbone interact. energy: -0.000 local terms energy: -163.478301 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.807 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -601.128969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.128969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.209132 (E_RNA) where: Base-Base interactions energy: -445.215 where: short stacking energy: -174.322 Base-Backbone interact. energy: -0.001 local terms energy: -155.993359 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -596.301971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.301971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.470389 (E_RNA) where: Base-Base interactions energy: -445.239 where: short stacking energy: -171.004 Base-Backbone interact. energy: 0.006 local terms energy: -151.237538 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -588.677573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.677573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.805315 (E_RNA) where: Base-Base interactions energy: -437.346 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.157 local terms energy: -151.301795 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -49.295 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: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -579.432989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.432989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.740341 (E_RNA) where: Base-Base interactions energy: -433.437 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.041 local terms energy: -146.261874 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.790 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: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -564.151446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.151446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.144911 (E_RNA) where: Base-Base interactions energy: -420.880 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.001 local terms energy: -144.263495 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -566.130816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.130816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.481726 (E_RNA) where: Base-Base interactions energy: -420.247 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.010 local terms energy: -146.422724 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -516.819952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.819952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.212020 (E_RNA) where: Base-Base interactions energy: -394.302 where: short stacking energy: -146.480 Base-Backbone interact. energy: 1.632 local terms energy: -124.542622 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -11.854 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -39.049 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: 247 Temperature: 1.350000 Total energy: -504.045927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.045927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.322757 (E_RNA) where: Base-Base interactions energy: -384.233 where: short stacking energy: -140.913 Base-Backbone interact. energy: 2.922 local terms energy: -123.011504 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -38.013 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: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -604.821901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.821901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.947290 (E_RNA) where: Base-Base interactions energy: -448.948 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.002 local terms energy: -155.997756 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -602.874125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.874125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.945886 (E_RNA) where: Base-Base interactions energy: -440.608 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.166 local terms energy: -162.172081 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -598.470469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.470469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.569765 (E_RNA) where: Base-Base interactions energy: -442.855 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.166 local terms energy: -155.549414 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.378 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: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -599.432795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.432795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.563481 (E_RNA) where: Base-Base interactions energy: -434.530 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.002 local terms energy: -165.032184 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -586.979851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.979851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.179360 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.000 local terms energy: -154.445477 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -49.418 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: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -578.230282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.230282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.400349 (E_RNA) where: Base-Base interactions energy: -431.921 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.044 local terms energy: -146.434872 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -571.037300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.037300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.454627 (E_RNA) where: Base-Base interactions energy: -431.179 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.044 local terms energy: -140.231433 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -559.526282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.526282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.774023 (E_RNA) where: Base-Base interactions energy: -409.560 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.002 local terms energy: -150.212027 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -49.413 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: 248 Temperature: 1.300000 Total energy: -504.486263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.486263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.295582 (E_RNA) where: Base-Base interactions energy: -365.963 where: short stacking energy: -132.452 Base-Backbone interact. energy: -0.184 local terms energy: -141.149096 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -496.293544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.293544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.985563 (E_RNA) where: Base-Base interactions energy: -368.215 where: short stacking energy: -129.790 Base-Backbone interact. energy: 1.342 local terms energy: -130.112784 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -612.395412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.395412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.694851 (E_RNA) where: Base-Base interactions energy: -446.383 where: short stacking energy: -171.291 Base-Backbone interact. energy: -0.001 local terms energy: -166.310957 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -48.987 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: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -601.532851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.532851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.703359 (E_RNA) where: Base-Base interactions energy: -441.431 where: short stacking energy: -177.173 Base-Backbone interact. energy: -0.000 local terms energy: -160.558082 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -595.987845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.987845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.082766 (E_RNA) where: Base-Base interactions energy: -445.230 where: short stacking energy: -174.873 Base-Backbone interact. energy: -0.001 local terms energy: -150.851563 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -591.451768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.451768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.615730 (E_RNA) where: Base-Base interactions energy: -434.988 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.002 local terms energy: -156.626237 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -591.236541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.410429 (E_RNA) where: Base-Base interactions energy: -435.344 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.001 local terms energy: -156.065455 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -49.732 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: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -578.901241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.901241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.120536 (E_RNA) where: Base-Base interactions energy: -429.865 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.006 local terms energy: -149.249858 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -47.677 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: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -569.252471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.252471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.476262 (E_RNA) where: Base-Base interactions energy: -420.379 where: short stacking energy: -166.259 Base-Backbone interact. energy: 0.146 local terms energy: -149.242736 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -47.135 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: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -563.417527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.417527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.808443 (E_RNA) where: Base-Base interactions energy: -416.233 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.009 local terms energy: -147.566523 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -49.861 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: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -502.281984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.281984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.765593 (E_RNA) where: Base-Base interactions energy: -367.104 where: short stacking energy: -135.347 Base-Backbone interact. energy: -0.503 local terms energy: -136.158581 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -504.076604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.076604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.013703 (E_RNA) where: Base-Base interactions energy: -369.162 where: short stacking energy: -137.094 Base-Backbone interact. energy: 0.703 local terms energy: -136.554224 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -608.957384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.957384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.995634 (E_RNA) where: Base-Base interactions energy: -441.179 where: short stacking energy: -171.365 Base-Backbone interact. energy: -0.002 local terms energy: -167.814407 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -609.297332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.297332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.412404 (E_RNA) where: Base-Base interactions energy: -445.643 where: short stacking energy: -172.709 Base-Backbone interact. energy: -0.041 local terms energy: -164.309413 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -590.681663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.681663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.948826 (E_RNA) where: Base-Base interactions energy: -432.817 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.002 local terms energy: -158.129391 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -600.445911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.445911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.076749 (E_RNA) where: Base-Base interactions energy: -439.406 where: short stacking energy: -172.583 Base-Backbone interact. energy: -0.123 local terms energy: -161.547144 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -587.277087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.277087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.834100 (E_RNA) where: Base-Base interactions energy: -433.897 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.239 local terms energy: -154.166461 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -567.511611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.511611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.106503 (E_RNA) where: Base-Base interactions energy: -415.617 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.002 local terms energy: -152.488206 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -569.522117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.522117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.868141 (E_RNA) where: Base-Base interactions energy: -413.668 where: short stacking energy: -161.914 Base-Backbone interact. energy: -0.017 local terms energy: -156.183468 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -47.591 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: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -555.592801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.592801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.246964 (E_RNA) where: Base-Base interactions energy: -413.203 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.019 local terms energy: -143.024858 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -496.645083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.645083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.136112 (E_RNA) where: Base-Base interactions energy: -378.963 where: short stacking energy: -144.457 Base-Backbone interact. energy: -0.140 local terms energy: -122.033871 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -487.933678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.933678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.342402 (E_RNA) where: Base-Base interactions energy: -376.267 where: short stacking energy: -136.398 Base-Backbone interact. energy: 0.594 local terms energy: -115.669949 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -608.191563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.191563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.287662 (E_RNA) where: Base-Base interactions energy: -447.327 where: short stacking energy: -174.672 Base-Backbone interact. energy: -0.160 local terms energy: -161.872569 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -599.871722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.871722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.066709 (E_RNA) where: Base-Base interactions energy: -434.818 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.002 local terms energy: -165.246132 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -49.205 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: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -586.351958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.351958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.651978 (E_RNA) where: Base-Base interactions energy: -432.919 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.007 local terms energy: -153.725847 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -591.395280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.395280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.559745 (E_RNA) where: Base-Base interactions energy: -436.388 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.009 local terms energy: -156.263008 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -584.558461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.558461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.638297 (E_RNA) where: Base-Base interactions energy: -430.314 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.001 local terms energy: -154.322935 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -50.997 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: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -575.225798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.225798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.668022 (E_RNA) where: Base-Base interactions energy: -431.895 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.004 local terms energy: -143.769649 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -49.486 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: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -554.274185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.274185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.748681 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.003 local terms energy: -142.910159 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -48.122 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: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -562.853408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.853408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.225749 (E_RNA) where: Base-Base interactions energy: -410.164 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.042 local terms energy: -153.019787 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -47.692 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: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -512.338775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.338775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.337517 (E_RNA) where: Base-Base interactions energy: -371.538 where: short stacking energy: -138.399 Base-Backbone interact. energy: 1.401 local terms energy: -144.200066 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -482.003130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.003130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.312591 (E_RNA) where: Base-Base interactions energy: -361.348 where: short stacking energy: -132.826 Base-Backbone interact. energy: 1.875 local terms energy: -126.839339 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -598.832531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.832531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.031654 (E_RNA) where: Base-Base interactions energy: -445.189 where: short stacking energy: -175.154 Base-Backbone interact. energy: -0.921 local terms energy: -152.921580 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -600.235990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.235990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.791773 (E_RNA) where: Base-Base interactions energy: -451.839 where: short stacking energy: -176.259 Base-Backbone interact. energy: -0.001 local terms energy: -148.951323 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -594.144040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.144040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.341610 (E_RNA) where: Base-Base interactions energy: -444.376 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.003 local terms energy: -149.962148 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -50.314 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: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -606.292081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.292081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.432403 (E_RNA) where: Base-Base interactions energy: -439.752 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.046 local terms energy: -166.634741 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -50.488 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: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -602.082468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.082468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.212238 (E_RNA) where: Base-Base interactions energy: -442.789 where: short stacking energy: -175.158 Base-Backbone interact. energy: -0.002 local terms energy: -159.421005 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -584.874913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.874913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.496280 (E_RNA) where: Base-Base interactions energy: -429.211 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.003 local terms energy: -156.282762 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -563.819908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.819908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.225452 (E_RNA) where: Base-Base interactions energy: -413.895 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.001 local terms energy: -150.329999 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -568.441338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.441338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.746256 (E_RNA) where: Base-Base interactions energy: -416.515 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.006 local terms energy: -153.197034 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -468.377298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.377298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.092175 (E_RNA) where: Base-Base interactions energy: -345.083 where: short stacking energy: -125.404 Base-Backbone interact. energy: 2.517 local terms energy: -131.526405 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 5.715 (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: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -510.722640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.722640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.186808 (E_RNA) where: Base-Base interactions energy: -382.664 where: short stacking energy: -145.524 Base-Backbone interact. energy: 0.125 local terms energy: -129.648024 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -606.947539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.947539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.027569 (E_RNA) where: Base-Base interactions energy: -440.117 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.003 local terms energy: -166.908099 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -605.532835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.532835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.622952 (E_RNA) where: Base-Base interactions energy: -440.323 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.001 local terms energy: -165.298852 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -52.197 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: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -592.205415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.205415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.257789 (E_RNA) where: Base-Base interactions energy: -444.453 where: short stacking energy: -172.409 Base-Backbone interact. energy: -0.244 local terms energy: -147.561117 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -597.239288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.239288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.568880 (E_RNA) where: Base-Base interactions energy: -431.468 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.239 local terms energy: -165.862317 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -50.755 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: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -590.994852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.994852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.441882 (E_RNA) where: Base-Base interactions energy: -430.066 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.042 local terms energy: -161.334732 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -49.410 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: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -579.460556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.460556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.776753 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -161.354 Base-Backbone interact. energy: -0.124 local terms energy: -159.637754 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -50.898 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: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -559.417921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.417921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.715739 (E_RNA) where: Base-Base interactions energy: -426.208 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.010 local terms energy: -133.498090 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -46.783 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: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -574.514294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.514294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.803078 (E_RNA) where: Base-Base interactions energy: -415.378 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.002 local terms energy: -159.423360 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -472.717101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.717101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.263314 (E_RNA) where: Base-Base interactions energy: -355.306 where: short stacking energy: -134.615 Base-Backbone interact. energy: 3.739 local terms energy: -126.696895 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -526.280629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.280629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.611377 (E_RNA) where: Base-Base interactions energy: -383.104 where: short stacking energy: -135.721 Base-Backbone interact. energy: 0.074 local terms energy: -143.582085 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -41.704 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: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -600.514821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.514821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.705202 (E_RNA) where: Base-Base interactions energy: -442.888 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.133 local terms energy: -157.684028 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -602.347315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.347315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.582852 (E_RNA) where: Base-Base interactions energy: -441.600 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.001 local terms energy: -160.982140 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -604.031875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.031875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.104489 (E_RNA) where: Base-Base interactions energy: -445.951 where: short stacking energy: -173.774 Base-Backbone interact. energy: -0.004 local terms energy: -158.148773 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -569.019527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.019527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.261654 (E_RNA) where: Base-Base interactions energy: -433.437 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.001 local terms energy: -136.858477 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -580.887730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.887730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.205666 (E_RNA) where: Base-Base interactions energy: -422.143 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.001 local terms energy: -159.062233 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -48.388 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: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -581.277592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.277592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.927869 (E_RNA) where: Base-Base interactions energy: -425.868 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.001 local terms energy: -156.058337 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -48.879 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: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -588.822867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.822867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.302340 (E_RNA) where: Base-Base interactions energy: -433.457 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.240 local terms energy: -155.857024 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.479 (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: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -557.655291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.655291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.738567 (E_RNA) where: Base-Base interactions energy: -421.897 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.207 local terms energy: -135.635444 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -50.593 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: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -510.834009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.834009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.411492 (E_RNA) where: Base-Base interactions energy: -382.176 where: short stacking energy: -135.746 Base-Backbone interact. energy: 3.096 local terms energy: -132.331816 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -476.033431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.033431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.810818 (E_RNA) where: Base-Base interactions energy: -342.842 where: short stacking energy: -126.374 Base-Backbone interact. energy: -0.088 local terms energy: -134.881045 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -604.952756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.952756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.194594 (E_RNA) where: Base-Base interactions energy: -439.509 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.002 local terms energy: -165.682880 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -51.665 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: 255 Temperature: 0.950000 Total energy: -600.743586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.743586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.144284 (E_RNA) where: Base-Base interactions energy: -435.857 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.630 local terms energy: -164.657691 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -594.002734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.002734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.127603 (E_RNA) where: Base-Base interactions energy: -443.011 where: short stacking energy: -174.763 Base-Backbone interact. energy: 0.059 local terms energy: -151.176038 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -48.853 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -584.924662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.924662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.161989 (E_RNA) where: Base-Base interactions energy: -430.544 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.003 local terms energy: -154.614629 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -51.380 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: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -583.708671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.708671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.891396 (E_RNA) where: Base-Base interactions energy: -431.855 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.001 local terms energy: -152.035814 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -48.213 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: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -574.357165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.357165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.535906 (E_RNA) where: Base-Base interactions energy: -436.930 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.009 local terms energy: -137.597614 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -562.179259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.179259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.607642 (E_RNA) where: Base-Base interactions energy: -417.673 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.004 local terms energy: -146.773020 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -542.539670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.539670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.780001 (E_RNA) where: Base-Base interactions energy: -407.674 where: short stacking energy: -152.944 Base-Backbone interact. energy: -0.010 local terms energy: -135.096193 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -45.132 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: 255 Temperature: 1.300000 Total energy: -513.586978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.586978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.761227 (E_RNA) where: Base-Base interactions energy: -384.630 where: short stacking energy: -135.586 Base-Backbone interact. energy: 0.167 local terms energy: -130.298277 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -487.468658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.468658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.410939 (E_RNA) where: Base-Base interactions energy: -358.752 where: short stacking energy: -131.152 Base-Backbone interact. energy: -1.043 local terms energy: -133.615896 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -607.584695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.584695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.727527 (E_RNA) where: Base-Base interactions energy: -443.802 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.122 local terms energy: -163.803300 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -604.692851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.692851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.766290 (E_RNA) where: Base-Base interactions energy: -441.157 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.000 local terms energy: -163.608596 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -49.794 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -601.900841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.900841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.275162 (E_RNA) where: Base-Base interactions energy: -447.089 where: short stacking energy: -173.196 Base-Backbone interact. energy: -0.631 local terms energy: -154.980777 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -589.688777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.688777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.832928 (E_RNA) where: Base-Base interactions energy: -440.573 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.001 local terms energy: -149.259352 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -586.567745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.567745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.777837 (E_RNA) where: Base-Base interactions energy: -439.694 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.002 local terms energy: -147.082574 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -47.900 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: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -577.472356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.472356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.572247 (E_RNA) where: Base-Base interactions energy: -430.641 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.001 local terms energy: -146.929401 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -48.174 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: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -577.826133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.826133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.898007 (E_RNA) where: Base-Base interactions energy: -423.163 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.280 local terms energy: -154.770150 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -548.067096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.067096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.315793 (E_RNA) where: Base-Base interactions energy: -401.701 where: short stacking energy: -143.106 Base-Backbone interact. energy: 0.678 local terms energy: -147.292552 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -483.595614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.595614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.055031 (E_RNA) where: Base-Base interactions energy: -357.150 where: short stacking energy: -132.733 Base-Backbone interact. energy: 0.000 local terms energy: -127.904958 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -491.203966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.203966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.506089 (E_RNA) where: Base-Base interactions energy: -376.011 where: short stacking energy: -136.765 Base-Backbone interact. energy: 3.417 local terms energy: -123.912417 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -609.554535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.554535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.739575 (E_RNA) where: Base-Base interactions energy: -448.531 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.005 local terms energy: -161.203548 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -51.009 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: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -602.010574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.010574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.314399 (E_RNA) where: Base-Base interactions energy: -436.202 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.049 local terms energy: -166.063610 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -602.120169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.120169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.348741 (E_RNA) where: Base-Base interactions energy: -438.944 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.001 local terms energy: -163.520425 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.229 (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: 257 Temperature: 1.050000 Total energy: -584.780498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.780498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.125334 (E_RNA) where: Base-Base interactions energy: -438.669 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.001 local terms energy: -146.455111 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -591.902405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.902405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.102428 (E_RNA) where: Base-Base interactions energy: -441.316 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.000 local terms energy: -150.785626 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -50.349 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: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -574.385258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.385258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.743092 (E_RNA) where: Base-Base interactions energy: -424.496 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.007 local terms energy: -151.480629 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -569.002953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.002953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.363605 (E_RNA) where: Base-Base interactions energy: -435.494 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.004 local terms energy: -133.865015 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -498.298289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.298289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.833583 (E_RNA) where: Base-Base interactions energy: -362.350 where: short stacking energy: -134.514 Base-Backbone interact. energy: -0.076 local terms energy: -138.407693 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -567.460575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.460575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.762285 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.132 local terms energy: -140.784976 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -491.458150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.458150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.937989 (E_RNA) where: Base-Base interactions energy: -372.461 where: short stacking energy: -134.862 Base-Backbone interact. energy: 0.056 local terms energy: -122.533275 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -36.241 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: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -611.839856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.839856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.145017 (E_RNA) where: Base-Base interactions energy: -446.306 where: short stacking energy: -174.988 Base-Backbone interact. energy: -0.001 local terms energy: -165.838094 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -49.229 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: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -604.137920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.137920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.381399 (E_RNA) where: Base-Base interactions energy: -441.749 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.004 local terms energy: -163.552929 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -596.074960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.074960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.442310 (E_RNA) where: Base-Base interactions energy: -439.032 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.001 local terms energy: -157.409871 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -49.616 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: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -590.953592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.953592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.180423 (E_RNA) where: Base-Base interactions energy: -428.208 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.002 local terms energy: -162.970884 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -49.005 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: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -585.499620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.499620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.827748 (E_RNA) where: Base-Base interactions energy: -425.694 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.009 local terms energy: -160.124666 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -577.206239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.206239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.573847 (E_RNA) where: Base-Base interactions energy: -421.853 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.290 local terms energy: -155.431445 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -568.263296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.263296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.496004 (E_RNA) where: Base-Base interactions energy: -425.662 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.010 local terms energy: -142.824752 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -496.483471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.483471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.452434 (E_RNA) where: Base-Base interactions energy: -378.206 where: short stacking energy: -137.873 Base-Backbone interact. energy: 3.615 local terms energy: -122.861087 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -35.658 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: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -552.356731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.356731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.576218 (E_RNA) where: Base-Base interactions energy: -417.991 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.004 local terms energy: -134.581414 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -46.789 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: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -503.949003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.949003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.162925 (E_RNA) where: Base-Base interactions energy: -379.732 where: short stacking energy: -140.038 Base-Backbone interact. energy: -0.603 local terms energy: -124.827560 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -609.202180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.202180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.501516 (E_RNA) where: Base-Base interactions energy: -443.170 where: short stacking energy: -176.788 Base-Backbone interact. energy: -0.001 local terms energy: -166.331218 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -50.521 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: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -598.345537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.345537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.561952 (E_RNA) where: Base-Base interactions energy: -438.387 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.020 local terms energy: -160.155099 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -597.483855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.483855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.701551 (E_RNA) where: Base-Base interactions energy: -440.395 where: short stacking energy: -171.175 Base-Backbone interact. energy: -0.000 local terms energy: -157.306746 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -589.096179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.096179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.191127 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.295 local terms energy: -166.013610 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -593.415994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.415994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.719228 (E_RNA) where: Base-Base interactions energy: -434.328 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.002 local terms energy: -159.389241 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -52.238 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: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -585.358658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.358658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.739811 (E_RNA) where: Base-Base interactions energy: -426.163 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.002 local terms energy: -159.574232 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -49.287 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: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -569.572088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.572088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.339143 (E_RNA) where: Base-Base interactions energy: -425.212 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.001 local terms energy: -145.125834 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -49.237 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: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -563.924287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.924287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.652265 (E_RNA) where: Base-Base interactions energy: -420.695 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.002 local terms energy: -143.955123 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -488.059902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.059902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.083476 (E_RNA) where: Base-Base interactions energy: -361.827 where: short stacking energy: -131.011 Base-Backbone interact. energy: 6.136 local terms energy: -134.392676 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 2.024 (S_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: 259 Temperature: 1.350000 Total energy: -498.388794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.388794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.142313 (E_RNA) where: Base-Base interactions energy: -369.989 where: short stacking energy: -132.932 Base-Backbone interact. energy: 1.693 local terms energy: -131.846875 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -600.193237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.193237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.356082 (E_RNA) where: Base-Base interactions energy: -439.545 where: short stacking energy: -172.657 Base-Backbone interact. energy: -0.238 local terms energy: -161.138354 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -609.755648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.755648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.801280 (E_RNA) where: Base-Base interactions energy: -436.739 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.001 local terms energy: -173.061588 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -595.180223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.180223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.384561 (E_RNA) where: Base-Base interactions energy: -433.733 where: short stacking energy: -172.071 Base-Backbone interact. energy: -0.159 local terms energy: -162.827192 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -584.665536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.665536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.926894 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -168.644 Base-Backbone interact. energy: -0.126 local terms energy: -150.756047 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -586.312885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.312885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.444042 (E_RNA) where: Base-Base interactions energy: -436.521 where: short stacking energy: -172.442 Base-Backbone interact. energy: -0.123 local terms energy: -150.328372 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -565.537458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.537458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.882504 (E_RNA) where: Base-Base interactions energy: -416.817 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.103 local terms energy: -148.962557 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -50.877 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: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -568.436515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.436515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.509279 (E_RNA) where: Base-Base interactions energy: -418.065 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.005 local terms energy: -151.439139 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -562.009632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.009632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.304267 (E_RNA) where: Base-Base interactions energy: -412.429 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.659 local terms energy: -149.216228 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -47.152 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: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -481.987871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.987871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.437400 (E_RNA) where: Base-Base interactions energy: -373.762 where: short stacking energy: -141.746 Base-Backbone interact. energy: -0.138 local terms energy: -111.537764 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -495.821094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.821094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.510945 (E_RNA) where: Base-Base interactions energy: -382.207 where: short stacking energy: -144.100 Base-Backbone interact. energy: -0.090 local terms energy: -114.213422 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -33.462 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: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -611.105346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.105346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.327372 (E_RNA) where: Base-Base interactions energy: -449.091 where: short stacking energy: -177.250 Base-Backbone interact. energy: -0.022 local terms energy: -162.214167 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -50.372 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: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -598.717617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.717617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.099482 (E_RNA) where: Base-Base interactions energy: -437.944 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.165 local terms energy: -161.597785 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -603.015267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.015267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.184299 (E_RNA) where: Base-Base interactions energy: -444.839 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.001 local terms energy: -158.343831 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -591.769636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.769636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.953582 (E_RNA) where: Base-Base interactions energy: -432.756 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.001 local terms energy: -159.197091 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -48.964 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: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -582.101476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.101476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.298469 (E_RNA) where: Base-Base interactions energy: -430.613 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.000 local terms energy: -151.685566 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -47.395 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: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -580.953789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.953789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.105236 (E_RNA) where: Base-Base interactions energy: -425.630 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.001 local terms energy: -155.474580 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -564.356720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.356720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.805913 (E_RNA) where: Base-Base interactions energy: -415.201 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.021 local terms energy: -149.583912 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -50.331 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: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -561.120507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.120507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.369947 (E_RNA) where: Base-Base interactions energy: -416.893 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.002 local terms energy: -144.475131 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -49.471 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: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -492.284650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.284650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.846951 (E_RNA) where: Base-Base interactions energy: -361.083 where: short stacking energy: -130.173 Base-Backbone interact. energy: 0.886 local terms energy: -135.650142 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 3.562 (S_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: 261 Temperature: 1.350000 Total energy: -464.812924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.812924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.525733 (E_RNA) where: Base-Base interactions energy: -356.348 where: short stacking energy: -135.547 Base-Backbone interact. energy: -0.601 local terms energy: -109.575884 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -610.319584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.319584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.670206 (E_RNA) where: Base-Base interactions energy: -451.141 where: short stacking energy: -174.553 Base-Backbone interact. energy: -0.002 local terms energy: -160.464284 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -593.957685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.957685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.995758 (E_RNA) where: Base-Base interactions energy: -436.719 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.002 local terms energy: -158.827684 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -593.060459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.060459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.198129 (E_RNA) where: Base-Base interactions energy: -440.039 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.001 local terms energy: -154.206014 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -593.364895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.364895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.572830 (E_RNA) where: Base-Base interactions energy: -432.639 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.001 local terms energy: -160.932675 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -48.090 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: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -577.718810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.718810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.542174 (E_RNA) where: Base-Base interactions energy: -431.158 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.014 local terms energy: -147.370199 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -584.795104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.795104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.066653 (E_RNA) where: Base-Base interactions energy: -437.469 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.002 local terms energy: -147.595310 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -577.399767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.399767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.778989 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.606 local terms energy: -147.624279 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -48.739 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: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -555.624939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.624939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.752328 (E_RNA) where: Base-Base interactions energy: -418.055 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.005 local terms energy: -137.692162 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -46.151 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: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -489.413155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.413155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.593284 (E_RNA) where: Base-Base interactions energy: -379.237 where: short stacking energy: -139.259 Base-Backbone interact. energy: 0.215 local terms energy: -111.571952 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -36.228 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: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -476.337609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.337609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.799137 (E_RNA) where: Base-Base interactions energy: -351.637 where: short stacking energy: -132.167 Base-Backbone interact. energy: -0.146 local terms energy: -128.016377 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -611.222689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.222689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.409362 (E_RNA) where: Base-Base interactions energy: -444.358 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.001 local terms energy: -167.250413 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -613.418584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.418584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.739663 (E_RNA) where: Base-Base interactions energy: -448.544 where: short stacking energy: -178.140 Base-Backbone interact. energy: -0.042 local terms energy: -165.154235 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -588.871265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.871265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.263724 (E_RNA) where: Base-Base interactions energy: -442.838 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.326 local terms energy: -147.626340 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -604.745996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.745996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.054748 (E_RNA) where: Base-Base interactions energy: -441.729 where: short stacking energy: -171.552 Base-Backbone interact. energy: -0.001 local terms energy: -163.325550 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -50.893 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: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -585.418934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.418934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.711553 (E_RNA) where: Base-Base interactions energy: -430.310 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.000 local terms energy: -155.401346 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -569.815762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.815762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.352360 (E_RNA) where: Base-Base interactions energy: -421.875 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.001 local terms energy: -148.476669 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -48.867 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: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -559.491964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.491964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.689092 (E_RNA) where: Base-Base interactions energy: -417.834 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.002 local terms energy: -143.186651 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -562.033105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.033105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.382896 (E_RNA) where: Base-Base interactions energy: -420.937 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.029 local terms energy: -142.416706 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -510.475989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.475989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.154370 (E_RNA) where: Base-Base interactions energy: -391.932 where: short stacking energy: -148.376 Base-Backbone interact. energy: 5.688 local terms energy: -124.910495 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -482.418936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.418936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.949427 (E_RNA) where: Base-Base interactions energy: -360.453 where: short stacking energy: -119.955 Base-Backbone interact. energy: -0.206 local terms energy: -122.290943 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -36.021 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: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -615.631510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.631510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.813528 (E_RNA) where: Base-Base interactions energy: -443.905 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.002 local terms energy: -171.907155 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -596.565826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.565826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.758389 (E_RNA) where: Base-Base interactions energy: -429.053 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.040 local terms energy: -168.018589 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -599.989978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.989978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.275470 (E_RNA) where: Base-Base interactions energy: -440.301 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.002 local terms energy: -159.972961 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -48.062 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: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -583.506926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.506926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.754944 (E_RNA) where: Base-Base interactions energy: -431.825 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.007 local terms energy: -151.922941 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -50.756 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: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -584.947764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.947764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.315589 (E_RNA) where: Base-Base interactions energy: -432.516 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.001 local terms energy: -152.798230 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -580.055188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.055188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.579751 (E_RNA) where: Base-Base interactions energy: -422.902 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.239 local terms energy: -157.439036 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -50.141 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: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -578.755124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.755124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.956866 (E_RNA) where: Base-Base interactions energy: -429.729 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.001 local terms energy: -149.226890 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -49.060 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: 264 Temperature: 1.250000 Total energy: -565.153706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.153706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.528288 (E_RNA) where: Base-Base interactions energy: -430.128 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.014 local terms energy: -135.385778 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -49.715 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: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -480.973083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.973083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.913914 (E_RNA) where: Base-Base interactions energy: -353.140 where: short stacking energy: -125.985 Base-Backbone interact. energy: -0.996 local terms energy: -128.778141 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -514.275620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.275620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.875147 (E_RNA) where: Base-Base interactions energy: -379.533 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.777 local terms energy: -134.565157 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -40.514 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: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -620.012970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.012970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.134064 (E_RNA) where: Base-Base interactions energy: -452.870 where: short stacking energy: -176.241 Base-Backbone interact. energy: -0.290 local terms energy: -166.973922 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -50.078 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: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -605.499803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.499803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.830456 (E_RNA) where: Base-Base interactions energy: -449.830 where: short stacking energy: -180.917 Base-Backbone interact. energy: -0.001 local terms energy: -156.859348 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -598.782695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.782695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.053714 (E_RNA) where: Base-Base interactions energy: -433.222 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.002 local terms energy: -165.830665 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -50.878 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: 265 Temperature: 1.050000 Total energy: -585.854289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.854289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.256488 (E_RNA) where: Base-Base interactions energy: -430.490 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.166 local terms energy: -155.600488 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -583.706486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.706486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.029698 (E_RNA) where: Base-Base interactions energy: -427.551 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.002 local terms energy: -156.475792 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -593.423396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.423396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.554221 (E_RNA) where: Base-Base interactions energy: -437.339 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.001 local terms energy: -156.214001 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -558.740228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.740228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.916893 (E_RNA) where: Base-Base interactions energy: -416.218 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.033 local terms energy: -142.665660 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -46.442 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: 265 Temperature: 1.250000 Total energy: -571.531620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.531620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.815621 (E_RNA) where: Base-Base interactions energy: -416.374 where: short stacking energy: -159.384 Base-Backbone interact. energy: -0.066 local terms energy: -155.376240 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -49.229 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: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -510.029967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.029967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.567845 (E_RNA) where: Base-Base interactions energy: -379.162 where: short stacking energy: -141.902 Base-Backbone interact. energy: 5.049 local terms energy: -137.454178 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -36.097 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: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -482.742665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.742665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.574060 (E_RNA) where: Base-Base interactions energy: -358.788 where: short stacking energy: -130.910 Base-Backbone interact. energy: -1.415 local terms energy: -123.371772 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -603.537520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.537520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.834881 (E_RNA) where: Base-Base interactions energy: -437.125 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.001 local terms energy: -166.708692 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -610.391387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.391387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.448708 (E_RNA) where: Base-Base interactions energy: -442.514 where: short stacking energy: -174.297 Base-Backbone interact. energy: -0.000 local terms energy: -167.934507 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -49.760 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: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -593.497508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.497508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.930136 (E_RNA) where: Base-Base interactions energy: -438.590 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.127 local terms energy: -155.212602 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -590.558422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.558422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.921851 (E_RNA) where: Base-Base interactions energy: -431.685 where: short stacking energy: -171.006 Base-Backbone interact. energy: -0.001 local terms energy: -159.235979 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -593.709824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.709824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.978510 (E_RNA) where: Base-Base interactions energy: -430.925 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.003 local terms energy: -163.049807 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -49.388 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: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -580.123550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.123550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.379066 (E_RNA) where: Base-Base interactions energy: -427.384 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.001 local terms energy: -153.584412 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -567.633206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.633206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.924980 (E_RNA) where: Base-Base interactions energy: -421.824 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.324 local terms energy: -145.777294 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -48.561 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: 266 Temperature: 1.250000 Total energy: -560.845925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.845925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.311053 (E_RNA) where: Base-Base interactions energy: -414.202 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.293 local terms energy: -146.815776 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -48.421 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: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -517.343032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.343032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.477789 (E_RNA) where: Base-Base interactions energy: -391.544 where: short stacking energy: -143.889 Base-Backbone interact. energy: 0.442 local terms energy: -126.375024 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -38.587 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: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -493.275172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.275172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.087396 (E_RNA) where: Base-Base interactions energy: -368.395 where: short stacking energy: -141.756 Base-Backbone interact. energy: -0.578 local terms energy: -128.114289 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -604.238174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.238174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.604868 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.001 local terms energy: -165.812828 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -50.456 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: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -598.113852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.113852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.167750 (E_RNA) where: Base-Base interactions energy: -435.038 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.000 local terms energy: -163.288560 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -592.109695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.109695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.271760 (E_RNA) where: Base-Base interactions energy: -430.267 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.000 local terms energy: -162.004215 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -49.100 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: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -601.090743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.090743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.245125 (E_RNA) where: Base-Base interactions energy: -447.281 where: short stacking energy: -171.505 Base-Backbone interact. energy: -0.001 local terms energy: -154.071394 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -582.176729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.176729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.295337 (E_RNA) where: Base-Base interactions energy: -430.587 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.001 local terms energy: -151.707624 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -563.556927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.556927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.722342 (E_RNA) where: Base-Base interactions energy: -424.523 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.008 local terms energy: -139.190700 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -48.211 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: 267 Temperature: 1.200000 Total energy: -569.017302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.017302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.256347 (E_RNA) where: Base-Base interactions energy: -426.096 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.212 local terms energy: -142.948083 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -48.407 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: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -502.233711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.233711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.888622 (E_RNA) where: Base-Base interactions energy: -380.797 where: short stacking energy: -142.517 Base-Backbone interact. energy: -0.178 local terms energy: -123.914027 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -39.730 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: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -542.067405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.067405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.443138 (E_RNA) where: Base-Base interactions energy: -398.199 where: short stacking energy: -155.424 Base-Backbone interact. energy: -0.009 local terms energy: -144.234749 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -486.968658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.968658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.620362 (E_RNA) where: Base-Base interactions energy: -372.797 where: short stacking energy: -146.718 Base-Backbone interact. energy: -1.751 local terms energy: -119.072574 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -612.631067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.631067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.770434 (E_RNA) where: Base-Base interactions energy: -446.097 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.001 local terms energy: -167.470914 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -599.933516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.933516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.981525 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.041 local terms energy: -163.197949 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -604.609357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.609357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.840977 (E_RNA) where: Base-Base interactions energy: -442.710 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.001 local terms energy: -162.377385 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -596.648471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.648471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.068761 (E_RNA) where: Base-Base interactions energy: -429.391 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.001 local terms energy: -168.113968 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -586.969674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.969674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.193524 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.006 local terms energy: -159.417794 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -47.348 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: 268 Temperature: 1.150000 Total energy: -571.123717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.123717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.296983 (E_RNA) where: Base-Base interactions energy: -427.789 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.005 local terms energy: -144.075371 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -519.906366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.906366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.017508 (E_RNA) where: Base-Base interactions energy: -395.343 where: short stacking energy: -145.518 Base-Backbone interact. energy: -0.693 local terms energy: -123.981507 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -558.696153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.696153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.090730 (E_RNA) where: Base-Base interactions energy: -422.047 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.003 local terms energy: -137.040886 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -47.279 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: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -556.321067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.321067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.739315 (E_RNA) where: Base-Base interactions energy: -412.250 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.001 local terms energy: -144.488127 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -48.960 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: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -467.478866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.478866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.315071 (E_RNA) where: Base-Base interactions energy: -346.188 where: short stacking energy: -128.213 Base-Backbone interact. energy: -0.028 local terms energy: -122.099408 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -34.887 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: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -612.770592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.770592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.951498 (E_RNA) where: Base-Base interactions energy: -445.973 where: short stacking energy: -174.009 Base-Backbone interact. energy: -0.000 local terms energy: -168.733994 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -609.757541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.757541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.876695 (E_RNA) where: Base-Base interactions energy: -445.404 where: short stacking energy: -174.800 Base-Backbone interact. energy: -0.001 local terms energy: -164.471081 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -52.355 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: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -599.616056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.616056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.248144 (E_RNA) where: Base-Base interactions energy: -439.032 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.002 local terms energy: -161.213609 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -583.840479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.840479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.116430 (E_RNA) where: Base-Base interactions energy: -426.165 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.040 local terms energy: -157.912413 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -594.293473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.293473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.618536 (E_RNA) where: Base-Base interactions energy: -430.559 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.000 local terms energy: -164.850143 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -569.953111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.953111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.192441 (E_RNA) where: Base-Base interactions energy: -416.954 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.172 local terms energy: -153.066624 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -519.285993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.285993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.839642 (E_RNA) where: Base-Base interactions energy: -384.483 where: short stacking energy: -135.753 Base-Backbone interact. energy: 1.360 local terms energy: -136.716758 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -41.029 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: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -577.002882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.002882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.288128 (E_RNA) where: Base-Base interactions energy: -428.219 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.011 local terms energy: -152.362520 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -557.945234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.945234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.544239 (E_RNA) where: Base-Base interactions energy: -420.389 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.001 local terms energy: -138.154985 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -482.419010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.419010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.843216 (E_RNA) where: Base-Base interactions energy: -356.851 where: short stacking energy: -126.655 Base-Backbone interact. energy: -0.804 local terms energy: -126.187932 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -608.655570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.655570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.796540 (E_RNA) where: Base-Base interactions energy: -444.619 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.001 local terms energy: -164.175981 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -50.451 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: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -598.377386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.377386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.803178 (E_RNA) where: Base-Base interactions energy: -437.590 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.009 local terms energy: -161.204187 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -600.944797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.944797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.065480 (E_RNA) where: Base-Base interactions energy: -435.510 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.002 local terms energy: -165.552803 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -593.724708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.724708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.944965 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.001 local terms energy: -165.559858 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -51.851 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: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -592.419964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.419964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.581534 (E_RNA) where: Base-Base interactions energy: -437.093 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.001 local terms energy: -156.604883 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -566.024329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.024329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.367375 (E_RNA) where: Base-Base interactions energy: -419.831 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.044 local terms energy: -146.492233 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -565.270211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.270211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.559416 (E_RNA) where: Base-Base interactions energy: -410.964 where: short stacking energy: -157.970 Base-Backbone interact. energy: -0.091 local terms energy: -156.093287 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -505.034612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.034612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.092459 (E_RNA) where: Base-Base interactions energy: -390.444 where: short stacking energy: -145.644 Base-Backbone interact. energy: -0.538 local terms energy: -115.111402 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -561.574742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.574742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.201767 (E_RNA) where: Base-Base interactions energy: -417.585 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.017 local terms energy: -144.599496 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -48.966 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: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -481.500732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.500732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.789692 (E_RNA) where: Base-Base interactions energy: -356.911 where: short stacking energy: -123.063 Base-Backbone interact. energy: 5.627 local terms energy: -131.505615 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -607.647097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.647097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.913732 (E_RNA) where: Base-Base interactions energy: -441.055 where: short stacking energy: -171.938 Base-Backbone interact. energy: -0.003 local terms energy: -166.856241 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -597.763422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.763422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.444866 (E_RNA) where: Base-Base interactions energy: -429.633 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.004 local terms energy: -168.807308 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -597.454835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.454835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.732628 (E_RNA) where: Base-Base interactions energy: -432.416 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.243 local terms energy: -165.073628 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -50.415 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: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -593.284615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.284615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.728360 (E_RNA) where: Base-Base interactions energy: -433.179 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.001 local terms energy: -160.548458 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -51.351 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: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -584.545581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.545581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.768978 (E_RNA) where: Base-Base interactions energy: -433.446 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.002 local terms energy: -151.320725 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -49.815 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: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -571.738726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.738726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.855452 (E_RNA) where: Base-Base interactions energy: -417.290 where: short stacking energy: -151.883 Base-Backbone interact. energy: -0.014 local terms energy: -156.354589 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -571.712224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.712224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.924946 (E_RNA) where: Base-Base interactions energy: -436.208 where: short stacking energy: -170.588 Base-Backbone interact. energy: -0.008 local terms energy: -135.709039 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.041 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: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -561.587138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.587138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.855020 (E_RNA) where: Base-Base interactions energy: -419.306 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.003 local terms energy: -142.546378 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -45.428 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: 271 Temperature: 1.300000 Total energy: -494.684544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.684544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.264285 (E_RNA) where: Base-Base interactions energy: -359.770 where: short stacking energy: -132.190 Base-Backbone interact. energy: -0.366 local terms energy: -135.127700 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -36.665 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: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -491.077900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.077900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.354426 (E_RNA) where: Base-Base interactions energy: -354.681 where: short stacking energy: -127.049 Base-Backbone interact. energy: -0.036 local terms energy: -138.636904 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -40.923 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: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -605.143731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.143731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.327786 (E_RNA) where: Base-Base interactions energy: -442.298 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.001 local terms energy: -163.028563 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -51.907 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: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -595.664626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.664626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.895257 (E_RNA) where: Base-Base interactions energy: -428.680 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.042 local terms energy: -167.172996 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -47.613 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: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -599.427373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.427373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.554512 (E_RNA) where: Base-Base interactions energy: -440.252 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.001 local terms energy: -159.301452 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -50.024 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: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -586.938532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.938532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.187631 (E_RNA) where: Base-Base interactions energy: -429.269 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.280 local terms energy: -157.638398 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -577.744279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.744279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.960693 (E_RNA) where: Base-Base interactions energy: -421.623 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.009 local terms energy: -156.329117 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -49.114 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: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -580.901064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.901064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.141435 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -172.134 Base-Backbone interact. energy: -0.001 local terms energy: -149.380976 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -565.514019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.514019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.812998 (E_RNA) where: Base-Base interactions energy: -415.772 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.001 local terms energy: -150.039608 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -48.066 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: 272 Temperature: 1.250000 Total energy: -561.292662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.292662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.462878 (E_RNA) where: Base-Base interactions energy: -416.520 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.001 local terms energy: -144.942098 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -48.763 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: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -509.517276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.517276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.188602 (E_RNA) where: Base-Base interactions energy: -381.838 where: short stacking energy: -139.280 Base-Backbone interact. energy: 4.499 local terms energy: -132.849296 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -38.146 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: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -512.797571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.797571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.737820 (E_RNA) where: Base-Base interactions energy: -381.115 where: short stacking energy: -136.675 Base-Backbone interact. energy: 2.791 local terms energy: -136.413634 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -610.978674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.978674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.512933 (E_RNA) where: Base-Base interactions energy: -441.013 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.059 local terms energy: -170.441238 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -49.319 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: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -607.804743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.804743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.876073 (E_RNA) where: Base-Base interactions energy: -443.149 where: short stacking energy: -174.289 Base-Backbone interact. energy: -0.239 local terms energy: -164.488093 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -50.803 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: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -593.964427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.964427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.709308 (E_RNA) where: Base-Base interactions energy: -427.291 where: short stacking energy: -170.365 Base-Backbone interact. energy: -0.019 local terms energy: -168.292361 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -578.889282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.889282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.127044 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.001 local terms energy: -148.618803 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -587.238977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.238977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.635589 (E_RNA) where: Base-Base interactions energy: -427.861 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.001 local terms energy: -159.774048 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -50.686 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: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -581.375098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.375098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.684022 (E_RNA) where: Base-Base interactions energy: -429.251 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.001 local terms energy: -152.432846 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -50.627 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: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -568.238488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.238488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.386883 (E_RNA) where: Base-Base interactions energy: -433.368 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.087 local terms energy: -134.932548 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -48.966 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: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -492.895310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.895310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.182291 (E_RNA) where: Base-Base interactions energy: -376.710 where: short stacking energy: -138.967 Base-Backbone interact. energy: 0.572 local terms energy: -120.043860 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -542.254740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.254740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.460575 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -150.821 Base-Backbone interact. energy: -0.084 local terms energy: -135.682610 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -44.143 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: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -503.482705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.482705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.744704 (E_RNA) where: Base-Base interactions energy: -383.391 where: short stacking energy: -132.842 Base-Backbone interact. energy: 3.760 local terms energy: -124.113568 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -40.899 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: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -605.431179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.431179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.829538 (E_RNA) where: Base-Base interactions energy: -439.765 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.003 local terms energy: -166.060902 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -612.754264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.754264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.926988 (E_RNA) where: Base-Base interactions energy: -447.961 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.000 local terms energy: -164.965581 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -52.890 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: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -588.931231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.931231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.255780 (E_RNA) where: Base-Base interactions energy: -429.950 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.022 local terms energy: -159.284253 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -568.535010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.535010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.946819 (E_RNA) where: Base-Base interactions energy: -421.208 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.017 local terms energy: -147.722416 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -589.539714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.539714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.155076 (E_RNA) where: Base-Base interactions energy: -434.719 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.122 local terms energy: -155.314157 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -575.215139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.215139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.819093 (E_RNA) where: Base-Base interactions energy: -421.046 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.004 local terms energy: -154.768948 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -560.421164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.421164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.038751 (E_RNA) where: Base-Base interactions energy: -410.420 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.004 local terms energy: -150.615365 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -506.408246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.408246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.302511 (E_RNA) where: Base-Base interactions energy: -370.451 where: short stacking energy: -133.949 Base-Backbone interact. energy: 0.826 local terms energy: -137.677195 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -536.090419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.090419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.687747 (E_RNA) where: Base-Base interactions energy: -405.819 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.008 local terms energy: -130.859922 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -499.971758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.971758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.315423 (E_RNA) where: Base-Base interactions energy: -358.688 where: short stacking energy: -135.779 Base-Backbone interact. energy: 0.172 local terms energy: -142.799930 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -607.110314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.110314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.246182 (E_RNA) where: Base-Base interactions energy: -448.295 where: short stacking energy: -171.323 Base-Backbone interact. energy: -0.002 local terms energy: -159.253002 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -599.104389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.104389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.201944 (E_RNA) where: Base-Base interactions energy: -441.120 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.002 local terms energy: -158.079661 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -601.449048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.449048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.638445 (E_RNA) where: Base-Base interactions energy: -437.356 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.002 local terms energy: -164.280536 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -49.442 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: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -590.447420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.447420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.568422 (E_RNA) where: Base-Base interactions energy: -435.071 where: short stacking energy: -163.110 Base-Backbone interact. energy: -0.001 local terms energy: -155.496322 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -569.423951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.423951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.824533 (E_RNA) where: Base-Base interactions energy: -426.623 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.002 local terms energy: -143.459744 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -574.977665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.977665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.150400 (E_RNA) where: Base-Base interactions energy: -419.279 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.054 local terms energy: -155.817549 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -48.472 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: 275 Temperature: 1.200000 Total energy: -570.787700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.787700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.868396 (E_RNA) where: Base-Base interactions energy: -421.251 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.043 local terms energy: -149.573932 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -48.257 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: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -543.252291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.252291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.493187 (E_RNA) where: Base-Base interactions energy: -408.538 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.001 local terms energy: -134.954099 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -490.990449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.990449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.432772 (E_RNA) where: Base-Base interactions energy: -355.772 where: short stacking energy: -132.493 Base-Backbone interact. energy: 6.085 local terms energy: -143.745409 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -505.595899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.595899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.035078 (E_RNA) where: Base-Base interactions energy: -380.665 where: short stacking energy: -140.559 Base-Backbone interact. energy: 2.968 local terms energy: -128.338872 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -611.280529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.280529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.453426 (E_RNA) where: Base-Base interactions energy: -443.793 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.001 local terms energy: -167.659084 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -596.974743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.974743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.162973 (E_RNA) where: Base-Base interactions energy: -441.503 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.001 local terms energy: -156.137182 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -604.279770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.279770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.620489 (E_RNA) where: Base-Base interactions energy: -439.049 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.412 local terms energy: -165.159380 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -599.042236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.042236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.333055 (E_RNA) where: Base-Base interactions energy: -439.395 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.001 local terms energy: -159.936760 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -575.844619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.844619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.980067 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.004 local terms energy: -153.543478 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -47.506 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: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -565.868362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.868362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.229192 (E_RNA) where: Base-Base interactions energy: -423.297 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.416 local terms energy: -142.515953 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -46.911 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: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -562.282425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.282425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.594105 (E_RNA) where: Base-Base interactions energy: -411.425 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.306 local terms energy: -150.863030 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -46.923 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: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -559.567699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.567699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.910713 (E_RNA) where: Base-Base interactions energy: -418.027 where: short stacking energy: -159.265 Base-Backbone interact. energy: -0.152 local terms energy: -141.732049 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -48.902 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: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -511.837644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.837644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.560261 (E_RNA) where: Base-Base interactions energy: -369.959 where: short stacking energy: -134.597 Base-Backbone interact. energy: -1.112 local terms energy: -141.489765 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -481.945223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.945223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.749189 (E_RNA) where: Base-Base interactions energy: -371.603 where: short stacking energy: -136.035 Base-Backbone interact. energy: 0.668 local terms energy: -117.814315 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -605.730562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.730562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.932813 (E_RNA) where: Base-Base interactions energy: -434.670 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.006 local terms energy: -171.257392 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -605.938804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.938804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.406657 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.000 local terms energy: -167.750923 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -51.425 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: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -586.500690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.500690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.971147 (E_RNA) where: Base-Base interactions energy: -424.181 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.005 local terms energy: -162.785128 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -590.010595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.010595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.032692 (E_RNA) where: Base-Base interactions energy: -437.001 where: short stacking energy: -169.322 Base-Backbone interact. energy: -0.001 local terms energy: -153.029900 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -50.277 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: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -590.813155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.813155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.463890 (E_RNA) where: Base-Base interactions energy: -429.908 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.011 local terms energy: -161.544260 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -571.017932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.017932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.518850 (E_RNA) where: Base-Base interactions energy: -420.203 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.004 local terms energy: -151.312345 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -45.856 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: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -568.267197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.267197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.499412 (E_RNA) where: Base-Base interactions energy: -428.570 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.022 local terms energy: -139.906774 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -50.408 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: 277 Temperature: 1.250000 Total energy: -524.513473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.513473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.251858 (E_RNA) where: Base-Base interactions energy: -384.019 where: short stacking energy: -145.572 Base-Backbone interact. energy: 0.687 local terms energy: -141.919285 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -565.951680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.951680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.341658 (E_RNA) where: Base-Base interactions energy: -417.501 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.009 local terms energy: -148.831614 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -469.059439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.059439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.358931 (E_RNA) where: Base-Base interactions energy: -346.264 where: short stacking energy: -135.218 Base-Backbone interact. energy: -0.099 local terms energy: -127.995745 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -614.072699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.072699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.400883 (E_RNA) where: Base-Base interactions energy: -446.806 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.002 local terms energy: -167.592733 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -51.025 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: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -602.352441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.352441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.417464 (E_RNA) where: Base-Base interactions energy: -445.212 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.002 local terms energy: -157.202842 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -53.002 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: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -604.274958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.274958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.566270 (E_RNA) where: Base-Base interactions energy: -433.706 where: short stacking energy: -170.871 Base-Backbone interact. energy: -0.008 local terms energy: -170.852776 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -51.766 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: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -590.730091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.730091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.830417 (E_RNA) where: Base-Base interactions energy: -439.250 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.000 local terms energy: -151.580163 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -591.011502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.011502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.133933 (E_RNA) where: Base-Base interactions energy: -427.796 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.008 local terms energy: -163.329736 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -50.914 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: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -576.216918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.216918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.717417 (E_RNA) where: Base-Base interactions energy: -424.615 where: short stacking energy: -162.744 Base-Backbone interact. energy: -0.876 local terms energy: -151.226894 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -49.632 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: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -538.257196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.257196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.647530 (E_RNA) where: Base-Base interactions energy: -396.784 where: short stacking energy: -147.014 Base-Backbone interact. energy: 1.793 local terms energy: -143.656795 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -565.086455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.086455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.564102 (E_RNA) where: Base-Base interactions energy: -417.088 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.004 local terms energy: -148.472126 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -50.196 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: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -559.378787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.378787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.914232 (E_RNA) where: Base-Base interactions energy: -414.653 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.580 local terms energy: -144.680526 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -496.149633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.149633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.035870 (E_RNA) where: Base-Base interactions energy: -367.043 where: short stacking energy: -134.947 Base-Backbone interact. energy: 0.306 local terms energy: -130.299481 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -612.055083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.055083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.381448 (E_RNA) where: Base-Base interactions energy: -444.137 where: short stacking energy: -174.408 Base-Backbone interact. energy: -0.157 local terms energy: -168.087651 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -51.634 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: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -599.290748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.290748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.069903 (E_RNA) where: Base-Base interactions energy: -430.809 where: short stacking energy: -170.362 Base-Backbone interact. energy: -0.299 local terms energy: -168.961425 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -590.671575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.671575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.839141 (E_RNA) where: Base-Base interactions energy: -430.076 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.008 local terms energy: -160.755067 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -50.712 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: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -597.170806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.170806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.612817 (E_RNA) where: Base-Base interactions energy: -440.608 where: short stacking energy: -178.577 Base-Backbone interact. energy: -0.006 local terms energy: -156.998886 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -48.154 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: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -581.606973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.606973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.873082 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.001 local terms energy: -154.690728 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -48.796 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: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -531.960532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.960532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.247938 (E_RNA) where: Base-Base interactions energy: -400.713 where: short stacking energy: -149.537 Base-Backbone interact. energy: 0.140 local terms energy: -132.047999 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -569.857338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.857338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.146253 (E_RNA) where: Base-Base interactions energy: -410.623 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.013 local terms energy: -159.510082 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.041 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: 279 Temperature: 1.250000 Total energy: -566.557319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.557319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.748973 (E_RNA) where: Base-Base interactions energy: -418.463 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.042 local terms energy: -148.406206 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -557.137929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.137929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.357018 (E_RNA) where: Base-Base interactions energy: -421.813 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.002 local terms energy: -135.541533 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -43.919 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: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -484.709698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.709698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.709726 (E_RNA) where: Base-Base interactions energy: -368.222 where: short stacking energy: -137.921 Base-Backbone interact. energy: 0.753 local terms energy: -121.240468 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -610.084992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.084992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.565166 (E_RNA) where: Base-Base interactions energy: -437.809 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.002 local terms energy: -172.753681 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -607.329350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.329350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.534837 (E_RNA) where: Base-Base interactions energy: -450.450 where: short stacking energy: -176.953 Base-Backbone interact. energy: -0.001 local terms energy: -157.427914 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -593.716880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.716880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.973244 (E_RNA) where: Base-Base interactions energy: -431.679 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.167 local terms energy: -162.127167 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -585.397733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.397733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.466292 (E_RNA) where: Base-Base interactions energy: -433.092 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.005 local terms energy: -152.369392 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -51.351 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: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -593.176319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.176319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.285817 (E_RNA) where: Base-Base interactions energy: -435.969 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.002 local terms energy: -157.314128 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -49.006 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: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -526.481214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.481214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.810387 (E_RNA) where: Base-Base interactions energy: -403.395 where: short stacking energy: -148.450 Base-Backbone interact. energy: -1.377 local terms energy: -122.038439 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -568.441963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.441963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.709420 (E_RNA) where: Base-Base interactions energy: -425.286 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.042 local terms energy: -143.924733 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -557.755214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.755214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.200206 (E_RNA) where: Base-Base interactions energy: -417.144 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.052 local terms energy: -141.004655 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -46.599 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: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -548.284012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.284012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.561174 (E_RNA) where: Base-Base interactions energy: -416.164 where: short stacking energy: -152.172 Base-Backbone interact. energy: -0.238 local terms energy: -132.159326 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -45.660 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: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -501.105053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.105053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.322317 (E_RNA) where: Base-Base interactions energy: -377.101 where: short stacking energy: -140.918 Base-Backbone interact. energy: 2.788 local terms energy: -128.009686 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -35.883 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: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -604.585384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.585384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.175350 (E_RNA) where: Base-Base interactions energy: -436.243 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.123 local terms energy: -168.809641 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -608.151491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.151491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.171475 (E_RNA) where: Base-Base interactions energy: -440.213 where: short stacking energy: -175.441 Base-Backbone interact. energy: -0.003 local terms energy: -168.271657 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -598.045324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.045324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.352221 (E_RNA) where: Base-Base interactions energy: -437.770 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.003 local terms energy: -162.096998 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -589.422743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.422743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.600030 (E_RNA) where: Base-Base interactions energy: -434.613 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.007 local terms energy: -154.979835 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -50.158 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: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -581.121925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.121925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.320642 (E_RNA) where: Base-Base interactions energy: -428.680 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.006 local terms energy: -152.634759 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -50.488 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: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -576.266999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.266999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.488774 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.010 local terms energy: -148.964746 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -47.465 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: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -535.070115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.070115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.659611 (E_RNA) where: Base-Base interactions energy: -405.058 where: short stacking energy: -141.277 Base-Backbone interact. energy: 1.897 local terms energy: -132.498498 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -562.471134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.471134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.909468 (E_RNA) where: Base-Base interactions energy: -418.965 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.005 local terms energy: -143.939442 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -48.536 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: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -564.422075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.422075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.615592 (E_RNA) where: Base-Base interactions energy: -420.031 where: short stacking energy: -165.851 Base-Backbone interact. energy: 0.764 local terms energy: -145.348628 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -47.368 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: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -472.014784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.014784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.825569 (E_RNA) where: Base-Base interactions energy: -348.763 where: short stacking energy: -129.008 Base-Backbone interact. energy: -0.372 local terms energy: -124.690944 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -610.462551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.462551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.667007 (E_RNA) where: Base-Base interactions energy: -444.725 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.000 local terms energy: -165.941729 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -608.581779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.581779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.120037 (E_RNA) where: Base-Base interactions energy: -441.798 where: short stacking energy: -176.153 Base-Backbone interact. energy: -0.058 local terms energy: -167.263863 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -600.898012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.898012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.170116 (E_RNA) where: Base-Base interactions energy: -441.390 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.001 local terms energy: -160.598061 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -586.853652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.853652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.097903 (E_RNA) where: Base-Base interactions energy: -427.555 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.045 local terms energy: -159.498212 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -48.811 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: 282 Temperature: 1.100000 Total energy: -581.554478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.554478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.867047 (E_RNA) where: Base-Base interactions energy: -426.800 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.005 local terms energy: -155.062147 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -49.578 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: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -574.999933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.999933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.415441 (E_RNA) where: Base-Base interactions energy: -436.571 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.006 local terms energy: -138.838526 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -569.275082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.275082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.740618 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.002 local terms energy: -139.454560 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -48.281 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: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -514.500446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.500446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.306226 (E_RNA) where: Base-Base interactions energy: -383.856 where: short stacking energy: -142.964 Base-Backbone interact. energy: 0.277 local terms energy: -131.727324 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -561.621044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.621044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.965046 (E_RNA) where: Base-Base interactions energy: -420.188 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.001 local terms energy: -141.776167 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -484.543579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.543579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.344581 (E_RNA) where: Base-Base interactions energy: -366.588 where: short stacking energy: -139.175 Base-Backbone interact. energy: 6.503 local terms energy: -127.259470 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -602.749377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.749377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.961773 (E_RNA) where: Base-Base interactions energy: -440.237 where: short stacking energy: -172.046 Base-Backbone interact. energy: -0.000 local terms energy: -162.725014 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -610.033092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.033092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.114932 (E_RNA) where: Base-Base interactions energy: -440.919 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.000 local terms energy: -169.195534 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -51.169 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: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -593.837345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.837345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.320429 (E_RNA) where: Base-Base interactions energy: -439.132 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.001 local terms energy: -155.187819 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -49.752 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: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -590.231318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.231318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.400663 (E_RNA) where: Base-Base interactions energy: -432.977 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.012 local terms energy: -157.412157 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -49.823 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: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -574.984133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.984133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.072512 (E_RNA) where: Base-Base interactions energy: -426.046 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.156 local terms energy: -148.870180 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -572.202250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.202250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.419765 (E_RNA) where: Base-Base interactions energy: -433.007 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.001 local terms energy: -139.411219 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -47.449 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: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -573.249593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.249593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.555040 (E_RNA) where: Base-Base interactions energy: -421.709 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.001 local terms energy: -151.845616 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -50.218 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: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -564.367053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.367053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.671248 (E_RNA) where: Base-Base interactions energy: -428.177 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.000 local terms energy: -136.494273 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -48.437 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: 283 Temperature: 1.300000 Total energy: -509.334879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.334879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.548644 (E_RNA) where: Base-Base interactions energy: -380.083 where: short stacking energy: -139.023 Base-Backbone interact. energy: 0.326 local terms energy: -130.791060 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -480.830544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.830544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.461170 (E_RNA) where: Base-Base interactions energy: -373.691 where: short stacking energy: -135.936 Base-Backbone interact. energy: -0.752 local terms energy: -107.017950 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -36.917 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: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -611.057906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.057906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.242471 (E_RNA) where: Base-Base interactions energy: -441.949 where: short stacking energy: -173.397 Base-Backbone interact. energy: -0.001 local terms energy: -169.292324 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -609.316277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.316277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.377673 (E_RNA) where: Base-Base interactions energy: -447.470 where: short stacking energy: -173.675 Base-Backbone interact. energy: -0.000 local terms energy: -161.907304 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -47.309 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: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -599.669467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.669467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.961886 (E_RNA) where: Base-Base interactions energy: -431.545 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.000 local terms energy: -168.416728 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -51.009 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: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -575.116681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.116681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.804641 (E_RNA) where: Base-Base interactions energy: -430.808 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.001 local terms energy: -144.995763 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -585.840905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.840905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.948810 (E_RNA) where: Base-Base interactions energy: -434.037 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.001 local terms energy: -152.114134 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.108 (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: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -567.906647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.906647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.661804 (E_RNA) where: Base-Base interactions energy: -426.556 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.022 local terms energy: -142.083568 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -45.937 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: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -570.564459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.564459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.186914 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.004 local terms energy: -153.838867 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -50.825 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: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -565.931546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.931546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.534707 (E_RNA) where: Base-Base interactions energy: -424.516 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.160 local terms energy: -141.858733 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -505.100056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.100056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.139979 (E_RNA) where: Base-Base interactions energy: -377.634 where: short stacking energy: -134.395 Base-Backbone interact. energy: -0.979 local terms energy: -127.634576 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -505.701255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.701255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.525722 (E_RNA) where: Base-Base interactions energy: -386.007 where: short stacking energy: -141.697 Base-Backbone interact. energy: -0.268 local terms energy: -120.250736 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -610.460562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.460562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.584523 (E_RNA) where: Base-Base interactions energy: -437.434 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.000 local terms energy: -173.509037 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -601.464727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.464727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.644092 (E_RNA) where: Base-Base interactions energy: -441.568 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.002 local terms energy: -160.073932 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -593.895784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.895784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.987020 (E_RNA) where: Base-Base interactions energy: -432.441 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.156 local terms energy: -161.390164 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -49.242 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: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -580.067172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.067172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.344695 (E_RNA) where: Base-Base interactions energy: -432.896 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.007 local terms energy: -148.785595 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.278 (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: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -577.995752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.995752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.132614 (E_RNA) where: Base-Base interactions energy: -429.801 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.004 local terms energy: -148.326804 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -584.646000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.646000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.851550 (E_RNA) where: Base-Base interactions energy: -436.408 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.001 local terms energy: -148.442729 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -565.654192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.654192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.973943 (E_RNA) where: Base-Base interactions energy: -413.449 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.218 local terms energy: -152.307473 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -47.832 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: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -564.505550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.505550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.840875 (E_RNA) where: Base-Base interactions energy: -413.633 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.002 local terms energy: -151.825692 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -490.829483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.829483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.270584 (E_RNA) where: Base-Base interactions energy: -364.784 where: short stacking energy: -129.520 Base-Backbone interact. energy: -0.621 local terms energy: -128.866321 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -484.417034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.417034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.924177 (E_RNA) where: Base-Base interactions energy: -365.582 where: short stacking energy: -130.767 Base-Backbone interact. energy: -1.201 local terms energy: -118.141967 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -610.452483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.452483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.723618 (E_RNA) where: Base-Base interactions energy: -446.071 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.000 local terms energy: -164.652225 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -51.368 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: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -606.188968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.188968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.493304 (E_RNA) where: Base-Base interactions energy: -446.784 where: short stacking energy: -173.999 Base-Backbone interact. energy: -0.001 local terms energy: -159.708719 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -594.902053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.902053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.156488 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.578 local terms energy: -160.216425 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -587.519291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.519291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.943105 (E_RNA) where: Base-Base interactions energy: -427.512 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.001 local terms energy: -160.429725 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -50.285 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: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -586.252345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.252345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.470967 (E_RNA) where: Base-Base interactions energy: -422.707 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.021 local terms energy: -163.743529 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -572.672475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.672475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.071186 (E_RNA) where: Base-Base interactions energy: -433.142 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.001 local terms energy: -139.927578 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -50.490 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: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -581.342009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.342009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.454283 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.001 local terms energy: -151.639687 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -50.301 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: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -558.871735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.871735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.143221 (E_RNA) where: Base-Base interactions energy: -420.888 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.005 local terms energy: -138.250073 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -481.571004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.571004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.037882 (E_RNA) where: Base-Base interactions energy: -361.959 where: short stacking energy: -126.079 Base-Backbone interact. energy: 0.781 local terms energy: -120.860337 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -37.228 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: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -502.572591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.572591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.304650 (E_RNA) where: Base-Base interactions energy: -377.683 where: short stacking energy: -133.103 Base-Backbone interact. energy: 2.548 local terms energy: -128.817012 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -616.745790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.745790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.946272 (E_RNA) where: Base-Base interactions energy: -446.882 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.001 local terms energy: -170.063345 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -51.693 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: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -601.710245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.710245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.946115 (E_RNA) where: Base-Base interactions energy: -432.251 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.000 local terms energy: -172.357794 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.663 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -597.920259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.920259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.249665 (E_RNA) where: Base-Base interactions energy: -434.129 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.001 local terms energy: -164.119841 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -50.200 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: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -589.364256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.364256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.483452 (E_RNA) where: Base-Base interactions energy: -429.530 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.281 local terms energy: -159.671844 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -52.198 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: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -582.885956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.885956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.647771 (E_RNA) where: Base-Base interactions energy: -428.949 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.001 local terms energy: -155.836990 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -576.202474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.202474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.412810 (E_RNA) where: Base-Base interactions energy: -418.435 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.001 local terms energy: -158.147349 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -572.923310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.923310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.043619 (E_RNA) where: Base-Base interactions energy: -431.086 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.001 local terms energy: -141.956798 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -47.928 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: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -558.034153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.034153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.666248 (E_RNA) where: Base-Base interactions energy: -420.776 where: short stacking energy: -162.756 Base-Backbone interact. energy: -0.291 local terms energy: -137.598904 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -49.270 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: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -510.125128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.125128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.307358 (E_RNA) where: Base-Base interactions energy: -391.916 where: short stacking energy: -137.871 Base-Backbone interact. energy: 0.373 local terms energy: -118.763965 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -40.175 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: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -513.532293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.532293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.479915 (E_RNA) where: Base-Base interactions energy: -393.361 where: short stacking energy: -151.305 Base-Backbone interact. energy: 0.214 local terms energy: -121.332521 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -612.006913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.006913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.315849 (E_RNA) where: Base-Base interactions energy: -443.829 where: short stacking energy: -171.517 Base-Backbone interact. energy: -0.001 local terms energy: -168.485960 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -606.436410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.436410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.582012 (E_RNA) where: Base-Base interactions energy: -434.427 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.004 local terms energy: -172.150353 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -53.187 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -598.370552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.370552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.749466 (E_RNA) where: Base-Base interactions energy: -436.858 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.000 local terms energy: -161.891064 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -51.081 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: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -582.730796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.730796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.125009 (E_RNA) where: Base-Base interactions energy: -426.255 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.001 local terms energy: -156.869126 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -568.127652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.127652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.294475 (E_RNA) where: Base-Base interactions energy: -424.429 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.004 local terms energy: -143.862070 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -575.702845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.702845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.794988 (E_RNA) where: Base-Base interactions energy: -435.430 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.001 local terms energy: -140.644696 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -573.607375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.607375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.857118 (E_RNA) where: Base-Base interactions energy: -429.187 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.000 local terms energy: -144.669375 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -49.556 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: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -563.248535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.248535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.477981 (E_RNA) where: Base-Base interactions energy: -415.544 where: short stacking energy: -159.963 Base-Backbone interact. energy: -0.001 local terms energy: -148.465461 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -505.438024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.438024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.950990 (E_RNA) where: Base-Base interactions energy: -381.964 where: short stacking energy: -139.584 Base-Backbone interact. energy: 3.567 local terms energy: -127.553755 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -502.963409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.963409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.936641 (E_RNA) where: Base-Base interactions energy: -374.593 where: short stacking energy: -138.973 Base-Backbone interact. energy: 0.188 local terms energy: -132.531721 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -610.792255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.792255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.940978 (E_RNA) where: Base-Base interactions energy: -450.203 where: short stacking energy: -176.165 Base-Backbone interact. energy: -0.001 local terms energy: -160.890000 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -603.692410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.692410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.755965 (E_RNA) where: Base-Base interactions energy: -445.917 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.002 local terms energy: -158.837724 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -595.049360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.049360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.147662 (E_RNA) where: Base-Base interactions energy: -435.059 where: short stacking energy: -170.089 Base-Backbone interact. energy: -0.007 local terms energy: -160.081932 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -48.803 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: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -583.147267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.147267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.408698 (E_RNA) where: Base-Base interactions energy: -435.161 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.001 local terms energy: -148.246971 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -580.145657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.145657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.505575 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.239 local terms energy: -145.399453 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -572.606045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.606045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.100183 (E_RNA) where: Base-Base interactions energy: -415.743 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.002 local terms energy: -158.057796 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -578.776038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.776038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.856767 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.584 local terms energy: -160.842869 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.478 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: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -575.138065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.138065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.247089 (E_RNA) where: Base-Base interactions energy: -428.152 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.002 local terms energy: -148.279396 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -512.929217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.929217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.665079 (E_RNA) where: Base-Base interactions energy: -384.015 where: short stacking energy: -146.339 Base-Backbone interact. energy: -0.527 local terms energy: -129.122698 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -41.942 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: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -503.422019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.422019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.915418 (E_RNA) where: Base-Base interactions energy: -373.077 where: short stacking energy: -133.936 Base-Backbone interact. energy: 0.643 local terms energy: -131.481369 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -38.350 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: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -602.437732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.437732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.818898 (E_RNA) where: Base-Base interactions energy: -445.040 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.001 local terms energy: -157.777677 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.728 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: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -610.305163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.305163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.679593 (E_RNA) where: Base-Base interactions energy: -443.888 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.360 local terms energy: -167.997425 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -586.645324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.645324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.823081 (E_RNA) where: Base-Base interactions energy: -428.391 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.000 local terms energy: -158.431852 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.031 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: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -586.163732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.163732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.618346 (E_RNA) where: Base-Base interactions energy: -439.067 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.000 local terms energy: -147.550497 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -50.225 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: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -588.582517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.582517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.872281 (E_RNA) where: Base-Base interactions energy: -430.069 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.001 local terms energy: -158.802569 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -47.271 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: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -575.737618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.737618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.137280 (E_RNA) where: Base-Base interactions energy: -429.645 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.005 local terms energy: -146.488092 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -51.433 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: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -568.947933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.947933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.234224 (E_RNA) where: Base-Base interactions energy: -418.704 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.003 local terms energy: -152.049300 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -566.137015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.137015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.780096 (E_RNA) where: Base-Base interactions energy: -413.551 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.001 local terms energy: -153.228204 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -523.634046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.634046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.328702 (E_RNA) where: Base-Base interactions energy: -386.514 where: short stacking energy: -143.401 Base-Backbone interact. energy: 1.853 local terms energy: -139.667628 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -514.628260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.628260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.192535 (E_RNA) where: Base-Base interactions energy: -398.685 where: short stacking energy: -150.186 Base-Backbone interact. energy: 4.070 local terms energy: -121.120539 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -607.161298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.161298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.452646 (E_RNA) where: Base-Base interactions energy: -436.470 where: short stacking energy: -174.718 Base-Backbone interact. energy: -0.001 local terms energy: -170.981439 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -50.119 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: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -605.803910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.803910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.862092 (E_RNA) where: Base-Base interactions energy: -438.903 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.007 local terms energy: -166.952017 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.661 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: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -592.995890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.995890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.415972 (E_RNA) where: Base-Base interactions energy: -437.332 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.003 local terms energy: -156.081095 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -52.944 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -587.917005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.917005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.351054 (E_RNA) where: Base-Base interactions energy: -429.957 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.010 local terms energy: -158.383707 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -584.202449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.202449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.348949 (E_RNA) where: Base-Base interactions energy: -436.500 where: short stacking energy: -165.545 Base-Backbone interact. energy: 0.534 local terms energy: -148.383270 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -581.770548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.770548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.296567 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -171.717 Base-Backbone interact. energy: -0.125 local terms energy: -150.134877 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -575.396209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.396209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.628275 (E_RNA) where: Base-Base interactions energy: -430.580 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.043 local terms energy: -145.005430 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -521.584395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.584395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.344538 (E_RNA) where: Base-Base interactions energy: -386.582 where: short stacking energy: -147.643 Base-Backbone interact. energy: -0.141 local terms energy: -135.621328 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -41.033 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: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -555.082388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.082388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.465803 (E_RNA) where: Base-Base interactions energy: -416.847 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.005 local terms energy: -138.613415 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -491.827172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.827172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.559803 (E_RNA) where: Base-Base interactions energy: -374.536 where: short stacking energy: -139.763 Base-Backbone interact. energy: 5.023 local terms energy: -123.197147 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -608.726899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.726899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.959962 (E_RNA) where: Base-Base interactions energy: -439.298 where: short stacking energy: -172.451 Base-Backbone interact. energy: -0.005 local terms energy: -171.903231 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -603.483574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.483574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.559831 (E_RNA) where: Base-Base interactions energy: -442.588 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.001 local terms energy: -160.970338 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -592.500493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.500493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.681251 (E_RNA) where: Base-Base interactions energy: -429.680 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.001 local terms energy: -163.679066 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -590.660880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.660880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.914199 (E_RNA) where: Base-Base interactions energy: -435.004 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.007 local terms energy: -155.903285 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -48.310 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: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -586.739499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.739499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.988401 (E_RNA) where: Base-Base interactions energy: -425.913 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.240 local terms energy: -160.834566 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -583.233138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.233138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.614551 (E_RNA) where: Base-Base interactions energy: -425.409 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.011 local terms energy: -159.455737 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -576.605479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.605479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.906547 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.003 local terms energy: -152.797593 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -50.875 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: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -515.052471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.052471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.997012 (E_RNA) where: Base-Base interactions energy: -385.902 where: short stacking energy: -138.786 Base-Backbone interact. energy: 0.688 local terms energy: -131.009989 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -561.283030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.283030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.565603 (E_RNA) where: Base-Base interactions energy: -416.674 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.000 local terms energy: -144.891517 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -48.212 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: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -504.498350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.498350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.383008 (E_RNA) where: Base-Base interactions energy: -379.883 where: short stacking energy: -140.348 Base-Backbone interact. energy: 1.492 local terms energy: -131.887390 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.896 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -608.346821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.346821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.587422 (E_RNA) where: Base-Base interactions energy: -445.593 where: short stacking energy: -170.921 Base-Backbone interact. energy: -0.001 local terms energy: -166.430020 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -600.432821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.432821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.516684 (E_RNA) where: Base-Base interactions energy: -448.580 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.211 local terms energy: -152.056392 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.084 (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: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -610.989312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.989312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.047429 (E_RNA) where: Base-Base interactions energy: -447.551 where: short stacking energy: -175.257 Base-Backbone interact. energy: -0.004 local terms energy: -163.492585 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -49.578 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: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -588.436148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.436148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.587125 (E_RNA) where: Base-Base interactions energy: -429.901 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.006 local terms energy: -158.680631 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -49.609 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: 293 Temperature: 1.100000 Total energy: -586.361038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.361038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.560603 (E_RNA) where: Base-Base interactions energy: -428.126 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.126 local terms energy: -158.309028 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -47.113 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: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -588.363187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.363187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.841977 (E_RNA) where: Base-Base interactions energy: -429.862 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.001 local terms energy: -158.978836 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -24.416 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: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -574.797584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.797584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.401763 (E_RNA) where: Base-Base interactions energy: -419.778 where: short stacking energy: -161.775 Base-Backbone interact. energy: 0.201 local terms energy: -158.690747 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.866 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -578.159937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.159937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.392445 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.011 local terms energy: -152.562220 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -46.967 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: 293 Temperature: 1.300000 Total energy: -513.672307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.672307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.340963 (E_RNA) where: Base-Base interactions energy: -385.845 where: short stacking energy: -146.145 Base-Backbone interact. energy: -0.475 local terms energy: -128.257663 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -505.485796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.485796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.689722 (E_RNA) where: Base-Base interactions energy: -383.057 where: short stacking energy: -134.452 Base-Backbone interact. energy: 0.975 local terms energy: -126.200153 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.593 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -615.904033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.904033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.193397 (E_RNA) where: Base-Base interactions energy: -444.461 where: short stacking energy: -172.335 Base-Backbone interact. energy: -0.279 local terms energy: -171.944591 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -605.545821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.545821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.565624 (E_RNA) where: Base-Base interactions energy: -441.966 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.011 local terms energy: -163.588915 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -52.569 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: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -591.730403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.730403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.938907 (E_RNA) where: Base-Base interactions energy: -429.743 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.002 local terms energy: -162.193821 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -595.508432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.508432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.831530 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.003 local terms energy: -162.844302 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -49.626 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: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -588.033429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.033429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.326125 (E_RNA) where: Base-Base interactions energy: -430.121 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.009 local terms energy: -158.195607 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -589.162239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.162239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.322669 (E_RNA) where: Base-Base interactions energy: -431.228 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.001 local terms energy: -158.093892 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -49.387 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: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -569.662667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.662667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.946538 (E_RNA) where: Base-Base interactions energy: -418.109 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.003 local terms energy: -151.834190 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -47.743 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: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -569.505441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.505441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.962152 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.004 local terms energy: -152.810997 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -48.779 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: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -497.010862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.010862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.208341 (E_RNA) where: Base-Base interactions energy: -373.835 where: short stacking energy: -139.157 Base-Backbone interact. energy: -1.376 local terms energy: -123.268752 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -502.919545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.919545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.423576 (E_RNA) where: Base-Base interactions energy: -387.522 where: short stacking energy: -137.053 Base-Backbone interact. energy: 4.602 local terms energy: -120.504033 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -603.059404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.059404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.204133 (E_RNA) where: Base-Base interactions energy: -443.536 where: short stacking energy: -173.000 Base-Backbone interact. energy: -0.000 local terms energy: -161.820806 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -606.073826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.073826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.172787 (E_RNA) where: Base-Base interactions energy: -440.974 where: short stacking energy: -168.518 Base-Backbone interact. energy: -0.000 local terms energy: -165.198542 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -50.106 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: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -608.686268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.686268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.999809 (E_RNA) where: Base-Base interactions energy: -443.642 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.041 local terms energy: -165.316437 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -591.926402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.926402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.982956 (E_RNA) where: Base-Base interactions energy: -440.458 where: short stacking energy: -173.368 Base-Backbone interact. energy: -0.006 local terms energy: -151.519664 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -52.126 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: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -586.143755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.143755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.172581 (E_RNA) where: Base-Base interactions energy: -430.441 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.003 local terms energy: -156.546898 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -583.440135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.440135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.519204 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.001 local terms energy: -152.596440 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -49.021 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: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -584.227021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.227021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.900781 (E_RNA) where: Base-Base interactions energy: -426.227 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.043 local terms energy: -159.474506 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -518.909007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.909007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.451961 (E_RNA) where: Base-Base interactions energy: -393.706 where: short stacking energy: -141.930 Base-Backbone interact. energy: 3.331 local terms energy: -129.077675 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -561.278097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.278097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.598470 (E_RNA) where: Base-Base interactions energy: -417.456 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.004 local terms energy: -144.138023 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -24.300 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: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -507.428490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.428490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.379148 (E_RNA) where: Base-Base interactions energy: -392.302 where: short stacking energy: -148.008 Base-Backbone interact. energy: 2.357 local terms energy: -118.724463 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -608.033609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.033609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.266876 (E_RNA) where: Base-Base interactions energy: -441.758 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.000 local terms energy: -166.679672 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -597.396258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.396258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.522432 (E_RNA) where: Base-Base interactions energy: -437.170 where: short stacking energy: -172.137 Base-Backbone interact. energy: -0.242 local terms energy: -163.929168 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.819 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -596.393674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.393674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.601600 (E_RNA) where: Base-Base interactions energy: -435.021 where: short stacking energy: -169.571 Base-Backbone interact. energy: 1.204 local terms energy: -162.784308 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -592.820814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.820814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.172418 (E_RNA) where: Base-Base interactions energy: -429.823 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.575 local terms energy: -162.890443 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -592.192142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.192142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.402138 (E_RNA) where: Base-Base interactions energy: -439.902 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.285 local terms energy: -152.214849 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -49.765 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: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -577.580396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.580396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.947540 (E_RNA) where: Base-Base interactions energy: -419.458 where: short stacking energy: -159.076 Base-Backbone interact. energy: -0.239 local terms energy: -158.250653 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -525.574345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.574345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.308726 (E_RNA) where: Base-Base interactions energy: -382.683 where: short stacking energy: -139.582 Base-Backbone interact. energy: -0.498 local terms energy: -143.128247 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -568.513387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.513387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.805964 (E_RNA) where: Base-Base interactions energy: -418.861 where: short stacking energy: -157.288 Base-Backbone interact. energy: -0.004 local terms energy: -151.876590 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -504.778277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.778277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.730691 (E_RNA) where: Base-Base interactions energy: -375.305 where: short stacking energy: -143.155 Base-Backbone interact. energy: 2.299 local terms energy: -133.725117 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -547.402432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.402432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.625265 (E_RNA) where: Base-Base interactions energy: -406.106 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.123 local terms energy: -142.396154 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -603.515619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.515619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.777013 (E_RNA) where: Base-Base interactions energy: -439.146 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.002 local terms energy: -164.628495 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -603.452449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.452449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.495513 (E_RNA) where: Base-Base interactions energy: -445.942 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.042 local terms energy: -160.311297 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.800 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -598.238718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.238718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.575935 (E_RNA) where: Base-Base interactions energy: -437.435 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.325 local terms energy: -160.816249 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -589.476778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.476778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.672718 (E_RNA) where: Base-Base interactions energy: -429.043 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.001 local terms energy: -160.628281 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -50.463 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: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -586.063233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.063233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.344451 (E_RNA) where: Base-Base interactions energy: -425.145 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.002 local terms energy: -161.197429 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -534.332963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.332963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.875950 (E_RNA) where: Base-Base interactions energy: -399.686 where: short stacking energy: -150.812 Base-Backbone interact. energy: 2.573 local terms energy: -137.762969 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -574.631778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.631778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.047261 (E_RNA) where: Base-Base interactions energy: -421.903 where: short stacking energy: -156.101 Base-Backbone interact. energy: -0.005 local terms energy: -153.139480 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -564.123954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.123954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.472073 (E_RNA) where: Base-Base interactions energy: -415.927 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.003 local terms energy: -151.188273 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -505.223175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.223175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.215911 (E_RNA) where: Base-Base interactions energy: -367.330 where: short stacking energy: -131.801 Base-Backbone interact. energy: 0.308 local terms energy: -139.193691 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -548.967550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.967550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.161808 (E_RNA) where: Base-Base interactions energy: -419.250 where: short stacking energy: -163.251 Base-Backbone interact. energy: 1.119 local terms energy: -131.030194 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -50.324 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: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -610.686255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.686255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.878095 (E_RNA) where: Base-Base interactions energy: -445.503 where: short stacking energy: -173.687 Base-Backbone interact. energy: -0.001 local terms energy: -165.398211 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -602.718895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.718895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.842028 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.001 local terms energy: -163.219318 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -47.673 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: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -590.367891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.367891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.715402 (E_RNA) where: Base-Base interactions energy: -431.352 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.003 local terms energy: -159.360415 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -50.621 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: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -598.213116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.213116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.706077 (E_RNA) where: Base-Base interactions energy: -432.883 where: short stacking energy: -176.103 Base-Backbone interact. energy: -0.041 local terms energy: -165.781310 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -544.000481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.000481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.427863 (E_RNA) where: Base-Base interactions energy: -406.100 where: short stacking energy: -152.957 Base-Backbone interact. energy: 0.501 local terms energy: -138.910896 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -579.073829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.073829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.721632 (E_RNA) where: Base-Base interactions energy: -428.473 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.014 local terms energy: -151.234990 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -49.851 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: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -571.410683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.410683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.818888 (E_RNA) where: Base-Base interactions energy: -409.087 where: short stacking energy: -155.034 Base-Backbone interact. energy: 0.926 local terms energy: -163.657436 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -567.233016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.233016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.075394 (E_RNA) where: Base-Base interactions energy: -414.031 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.166 local terms energy: -153.878318 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -568.515858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.515858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.719998 (E_RNA) where: Base-Base interactions energy: -418.763 where: short stacking energy: -156.725 Base-Backbone interact. energy: -0.002 local terms energy: -149.955216 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -50.766 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: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -502.189857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.189857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.268260 (E_RNA) where: Base-Base interactions energy: -379.021 where: short stacking energy: -140.706 Base-Backbone interact. energy: -0.200 local terms energy: -124.047301 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -605.882379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.882379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.336885 (E_RNA) where: Base-Base interactions energy: -445.260 where: short stacking energy: -173.032 Base-Backbone interact. energy: -0.026 local terms energy: -161.050174 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -602.474899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.474899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.672321 (E_RNA) where: Base-Base interactions energy: -441.275 where: short stacking energy: -168.649 Base-Backbone interact. energy: -0.002 local terms energy: -161.394491 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -602.288045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.288045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.445363 (E_RNA) where: Base-Base interactions energy: -444.463 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.001 local terms energy: -158.755423 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.157 (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: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -590.307836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.307836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.577886 (E_RNA) where: Base-Base interactions energy: -437.067 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.000 local terms energy: -153.510551 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -546.131478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.131478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.677187 (E_RNA) where: Base-Base interactions energy: -408.411 where: short stacking energy: -154.218 Base-Backbone interact. energy: -0.191 local terms energy: -138.075763 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -576.882810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.882810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.409902 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.001 local terms energy: -153.187589 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -569.670218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.670218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.069541 (E_RNA) where: Base-Base interactions energy: -410.208 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.001 local terms energy: -159.860573 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -50.191 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: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -560.979980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.979980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.136813 (E_RNA) where: Base-Base interactions energy: -421.082 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.002 local terms energy: -140.052767 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -550.441536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.441536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.830319 (E_RNA) where: Base-Base interactions energy: -412.089 where: short stacking energy: -161.113 Base-Backbone interact. energy: 0.205 local terms energy: -138.946550 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -46.249 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: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -496.597871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.597871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.216839 (E_RNA) where: Base-Base interactions energy: -369.847 where: short stacking energy: -136.661 Base-Backbone interact. energy: -0.263 local terms energy: -127.106607 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -39.414 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: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -606.213718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.213718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.561881 (E_RNA) where: Base-Base interactions energy: -438.212 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.001 local terms energy: -168.348670 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -604.635890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.635890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.715814 (E_RNA) where: Base-Base interactions energy: -442.593 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.220 local terms energy: -161.903371 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -51.888 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: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -606.566997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.566997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.728570 (E_RNA) where: Base-Base interactions energy: -441.671 where: short stacking energy: -170.527 Base-Backbone interact. energy: 0.543 local terms energy: -165.600537 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -51.616 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: 300 Temperature: 1.050000 Total energy: -595.921276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.921276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.193173 (E_RNA) where: Base-Base interactions energy: -440.019 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.001 local terms energy: -157.002666 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -583.196732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.196732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.402396 (E_RNA) where: Base-Base interactions energy: -436.372 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.005 local terms energy: -147.025979 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -48.295 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: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -526.595036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.595036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.301154 (E_RNA) where: Base-Base interactions energy: -399.259 where: short stacking energy: -150.641 Base-Backbone interact. energy: 4.881 local terms energy: -135.922870 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -578.111254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.111254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.418224 (E_RNA) where: Base-Base interactions energy: -424.327 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.002 local terms energy: -154.089819 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -52.217 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: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -563.692549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.692549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.247299 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -156.093 Base-Backbone interact. energy: -1.179 local terms energy: -152.890175 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -48.538 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: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -512.042450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.042450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.737891 (E_RNA) where: Base-Base interactions energy: -376.992 where: short stacking energy: -150.069 Base-Backbone interact. energy: -0.080 local terms energy: -136.665914 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -552.726734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.726734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.029795 (E_RNA) where: Base-Base interactions energy: -408.257 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.184 local terms energy: -144.588840 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -46.283 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: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -603.733244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.733244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.825746 (E_RNA) where: Base-Base interactions energy: -443.957 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.001 local terms energy: -159.868177 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -606.859275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.859275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.974092 (E_RNA) where: Base-Base interactions energy: -444.436 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.002 local terms energy: -162.535607 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -595.477758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.477758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.869379 (E_RNA) where: Base-Base interactions energy: -442.038 where: short stacking energy: -171.210 Base-Backbone interact. energy: 0.171 local terms energy: -154.436263 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -582.581087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.581087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.735923 (E_RNA) where: Base-Base interactions energy: -429.833 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.033 local terms energy: -152.870809 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -49.053 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: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -582.248877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.248877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.370469 (E_RNA) where: Base-Base interactions energy: -442.345 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.001 local terms energy: -140.023811 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -49.870 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: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -587.611870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.611870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.725810 (E_RNA) where: Base-Base interactions energy: -430.041 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.006 local terms energy: -157.678849 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -49.849 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: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -527.526936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.526936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.748538 (E_RNA) where: Base-Base interactions energy: -390.532 where: short stacking energy: -136.937 Base-Backbone interact. energy: -1.101 local terms energy: -136.115205 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -570.209729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.209729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.469416 (E_RNA) where: Base-Base interactions energy: -423.427 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.001 local terms energy: -148.260346 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -515.392467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.392467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.596186 (E_RNA) where: Base-Base interactions energy: -388.924 where: short stacking energy: -145.867 Base-Backbone interact. energy: 0.688 local terms energy: -127.360246 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -40.257 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: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -536.375630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.375630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.607870 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -146.098 Base-Backbone interact. energy: -0.466 local terms energy: -134.532931 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -48.328 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: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -603.958523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.958523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.212235 (E_RNA) where: Base-Base interactions energy: -438.509 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.001 local terms energy: -165.702951 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -604.015866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.015866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.504915 (E_RNA) where: Base-Base interactions energy: -436.144 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.732 local terms energy: -167.628945 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -50.273 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: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -603.778490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.778490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.992762 (E_RNA) where: Base-Base interactions energy: -438.176 where: short stacking energy: -170.814 Base-Backbone interact. energy: -0.000 local terms energy: -165.816007 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -585.609535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.609535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.702330 (E_RNA) where: Base-Base interactions energy: -432.594 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.000 local terms energy: -153.780830 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -586.813424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.813424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.995604 (E_RNA) where: Base-Base interactions energy: -423.452 where: short stacking energy: -158.380 Base-Backbone interact. energy: -0.002 local terms energy: -163.541911 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -587.342550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.342550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.534794 (E_RNA) where: Base-Base interactions energy: -435.382 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.074 local terms energy: -152.077992 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -47.250 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: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -571.497909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.497909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.861328 (E_RNA) where: Base-Base interactions energy: -421.143 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.002 local terms energy: -151.589177 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -517.200095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.200095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.209662 (E_RNA) where: Base-Base interactions energy: -368.971 where: short stacking energy: -137.216 Base-Backbone interact. energy: -0.698 local terms energy: -148.540215 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -556.532835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.532835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.733533 (E_RNA) where: Base-Base interactions energy: -423.380 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.018 local terms energy: -133.335101 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -45.605 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: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -487.778613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.778613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.377610 (E_RNA) where: Base-Base interactions energy: -357.715 where: short stacking energy: -133.328 Base-Backbone interact. energy: -0.294 local terms energy: -134.368955 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -611.630843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.630843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.891826 (E_RNA) where: Base-Base interactions energy: -442.418 where: short stacking energy: -173.323 Base-Backbone interact. energy: -0.001 local terms energy: -169.472767 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -27.788 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: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -602.985821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.985821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.023434 (E_RNA) where: Base-Base interactions energy: -439.983 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.000 local terms energy: -163.040176 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -50.524 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: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -593.434044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.434044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.200910 (E_RNA) where: Base-Base interactions energy: -432.840 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.041 local terms energy: -161.319394 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -51.850 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: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -587.661791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.661791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.754867 (E_RNA) where: Base-Base interactions energy: -431.676 where: short stacking energy: -170.689 Base-Backbone interact. energy: -0.050 local terms energy: -156.242044 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -583.782198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.782198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.396848 (E_RNA) where: Base-Base interactions energy: -431.244 where: short stacking energy: -164.949 Base-Backbone interact. energy: 2.219 local terms energy: -155.801146 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -586.213604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.213604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.704450 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.001 local terms energy: -155.784367 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -565.598684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.598684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.306045 (E_RNA) where: Base-Base interactions energy: -423.195 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.043 local terms energy: -143.067869 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -562.539200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.539200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.970578 (E_RNA) where: Base-Base interactions energy: -410.780 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.382 local terms energy: -151.808155 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -48.169 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: 303 Temperature: 1.300000 Total energy: -492.226473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.226473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.822781 (E_RNA) where: Base-Base interactions energy: -368.968 where: short stacking energy: -136.292 Base-Backbone interact. energy: 3.437 local terms energy: -128.292674 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -500.680358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.680358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.615385 (E_RNA) where: Base-Base interactions energy: -370.534 where: short stacking energy: -140.342 Base-Backbone interact. energy: -0.416 local terms energy: -131.665540 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -41.034 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: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -613.571034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.571034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.598230 (E_RNA) where: Base-Base interactions energy: -440.650 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.002 local terms energy: -172.945819 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -597.833753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.833753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.921003 (E_RNA) where: Base-Base interactions energy: -439.926 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.003 local terms energy: -157.992621 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -602.883118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.883118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.976431 (E_RNA) where: Base-Base interactions energy: -444.686 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.026 local terms energy: -158.564390 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -590.796376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.796376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.990928 (E_RNA) where: Base-Base interactions energy: -444.972 where: short stacking energy: -171.461 Base-Backbone interact. energy: -0.001 local terms energy: -146.018140 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -48.498 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: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -579.471879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.471879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.596878 (E_RNA) where: Base-Base interactions energy: -419.232 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.575 local terms energy: -159.789659 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -575.665998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.665998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.020228 (E_RNA) where: Base-Base interactions energy: -431.784 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.000 local terms energy: -144.873915 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -565.439907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.439907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.822655 (E_RNA) where: Base-Base interactions energy: -410.639 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.006 local terms energy: -155.177473 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -553.942166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.942166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.630303 (E_RNA) where: Base-Base interactions energy: -409.002 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.293 local terms energy: -145.335941 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -51.217 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: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -503.133345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.133345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.778109 (E_RNA) where: Base-Base interactions energy: -364.167 where: short stacking energy: -133.729 Base-Backbone interact. energy: 0.018 local terms energy: -139.628900 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -39.546 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: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -469.640841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.640841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.957622 (E_RNA) where: Base-Base interactions energy: -356.321 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.536 local terms energy: -118.100566 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 5.317 (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: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -609.961433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.961433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.998452 (E_RNA) where: Base-Base interactions energy: -446.154 where: short stacking energy: -178.442 Base-Backbone interact. energy: -0.002 local terms energy: -164.495639 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -594.050775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.050775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.473414 (E_RNA) where: Base-Base interactions energy: -431.686 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.001 local terms energy: -162.786441 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -601.948019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.948019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.106612 (E_RNA) where: Base-Base interactions energy: -428.156 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.001 local terms energy: -173.949525 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -585.835757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.835757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.949876 (E_RNA) where: Base-Base interactions energy: -428.258 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.007 local terms energy: -157.685039 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -49.166 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: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -580.766301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.766301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.202348 (E_RNA) where: Base-Base interactions energy: -434.751 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.001 local terms energy: -146.450806 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -50.645 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: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -572.238768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.238768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.460862 (E_RNA) where: Base-Base interactions energy: -423.484 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.005 local terms energy: -149.102928 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -561.086717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.086717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.416936 (E_RNA) where: Base-Base interactions energy: -409.639 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.003 local terms energy: -151.774554 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -497.325726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.325726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.952246 (E_RNA) where: Base-Base interactions energy: -367.598 where: short stacking energy: -138.638 Base-Backbone interact. energy: -0.723 local terms energy: -137.631027 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -546.467425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.467425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.742171 (E_RNA) where: Base-Base interactions energy: -401.521 where: short stacking energy: -152.181 Base-Backbone interact. energy: -0.196 local terms energy: -145.144538 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -482.193150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.193150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.162012 (E_RNA) where: Base-Base interactions energy: -354.088 where: short stacking energy: -129.498 Base-Backbone interact. energy: 2.269 local terms energy: -133.342799 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -606.295235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.295235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.802778 (E_RNA) where: Base-Base interactions energy: -438.896 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.021 local terms energy: -167.885692 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -51.221 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: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -604.649537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.649537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.751298 (E_RNA) where: Base-Base interactions energy: -437.152 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.003 local terms energy: -167.595964 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -603.273005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.273005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.449997 (E_RNA) where: Base-Base interactions energy: -439.617 where: short stacking energy: -175.676 Base-Backbone interact. energy: -0.001 local terms energy: -163.832260 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -580.228516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.228516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.381796 (E_RNA) where: Base-Base interactions energy: -430.125 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.001 local terms energy: -150.255226 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -48.987 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: 306 Temperature: 1.100000 Total energy: -579.266840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.266840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.414582 (E_RNA) where: Base-Base interactions energy: -420.843 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.007 local terms energy: -158.565198 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -575.125090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.125090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.344379 (E_RNA) where: Base-Base interactions energy: -425.816 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.001 local terms energy: -149.526784 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -52.124 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: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -561.277752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.277752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.434102 (E_RNA) where: Base-Base interactions energy: -426.696 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.575 local terms energy: -134.162962 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -45.248 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: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -498.457325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.457325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.052546 (E_RNA) where: Base-Base interactions energy: -366.851 where: short stacking energy: -141.723 Base-Backbone interact. energy: 1.334 local terms energy: -137.535120 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -552.779718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.779718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.290259 (E_RNA) where: Base-Base interactions energy: -415.883 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.124 local terms energy: -137.594260 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -480.534811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.534811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.259086 (E_RNA) where: Base-Base interactions energy: -355.774 where: short stacking energy: -125.689 Base-Backbone interact. energy: -0.298 local terms energy: -126.187104 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -602.486519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.486519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.648835 (E_RNA) where: Base-Base interactions energy: -442.925 where: short stacking energy: -173.800 Base-Backbone interact. energy: -0.011 local terms energy: -159.712756 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -599.383995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.383995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.704049 (E_RNA) where: Base-Base interactions energy: -437.956 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.010 local terms energy: -161.737717 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -597.641839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.641839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.908708 (E_RNA) where: Base-Base interactions energy: -433.828 where: short stacking energy: -168.028 Base-Backbone interact. energy: -0.002 local terms energy: -164.079409 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -590.337485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.337485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.549266 (E_RNA) where: Base-Base interactions energy: -440.372 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.010 local terms energy: -150.168074 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.386 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: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -589.385550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.385550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.546861 (E_RNA) where: Base-Base interactions energy: -432.645 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.247 local terms energy: -156.655131 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -571.291788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.291788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.647647 (E_RNA) where: Base-Base interactions energy: -418.659 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.038 local terms energy: -152.951020 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -50.912 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: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -558.026284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.026284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.475911 (E_RNA) where: Base-Base interactions energy: -423.162 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.045 local terms energy: -135.267972 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -49.325 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: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -554.535932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.535932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.106386 (E_RNA) where: Base-Base interactions energy: -412.325 where: short stacking energy: -152.488 Base-Backbone interact. energy: -0.002 local terms energy: -142.778881 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -48.436 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: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -507.194542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.194542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.386462 (E_RNA) where: Base-Base interactions energy: -367.921 where: short stacking energy: -141.495 Base-Backbone interact. energy: 0.686 local terms energy: -142.151911 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -487.673409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.673409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.135889 (E_RNA) where: Base-Base interactions energy: -350.599 where: short stacking energy: -131.351 Base-Backbone interact. energy: -0.023 local terms energy: -137.513568 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -39.527 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: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -613.809583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.809583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.933400 (E_RNA) where: Base-Base interactions energy: -445.012 where: short stacking energy: -171.388 Base-Backbone interact. energy: -0.002 local terms energy: -168.919420 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -600.537845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.537845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.734930 (E_RNA) where: Base-Base interactions energy: -440.154 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.044 local terms energy: -160.537052 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -50.038 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: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -600.860682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.860682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.929510 (E_RNA) where: Base-Base interactions energy: -437.227 where: short stacking energy: -170.208 Base-Backbone interact. energy: 0.257 local terms energy: -163.960078 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -594.873854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.873854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.138430 (E_RNA) where: Base-Base interactions energy: -438.210 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.004 local terms energy: -156.924861 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -51.475 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: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -577.133079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.133079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.407854 (E_RNA) where: Base-Base interactions energy: -437.370 where: short stacking energy: -169.530 Base-Backbone interact. energy: -0.003 local terms energy: -140.035070 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -49.332 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: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -586.106125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.106125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.615593 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -176.322 Base-Backbone interact. energy: -0.002 local terms energy: -148.488795 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.509 (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: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -573.119759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.119759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.238907 (E_RNA) where: Base-Base interactions energy: -425.495 where: short stacking energy: -158.559 Base-Backbone interact. energy: -0.006 local terms energy: -147.736977 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -49.805 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: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -547.384822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.384822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.011039 (E_RNA) where: Base-Base interactions energy: -413.098 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.015 local terms energy: -137.263838 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -502.181061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.181061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.109560 (E_RNA) where: Base-Base interactions energy: -376.991 where: short stacking energy: -140.985 Base-Backbone interact. energy: 0.560 local terms energy: -129.678301 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -484.321401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.321401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.033983 (E_RNA) where: Base-Base interactions energy: -365.341 where: short stacking energy: -134.475 Base-Backbone interact. energy: 0.003 local terms energy: -124.695757 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 5.713 (S_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: 309 Temperature: 0.900000 Total energy: -615.244844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.244844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.438356 (E_RNA) where: Base-Base interactions energy: -446.728 where: short stacking energy: -172.476 Base-Backbone interact. energy: -0.002 local terms energy: -168.708723 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -51.357 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: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -598.688597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.688597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.979245 (E_RNA) where: Base-Base interactions energy: -434.711 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.002 local terms energy: -164.266046 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -52.895 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: 309 Temperature: 1.000000 Total energy: -596.928331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.928331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.167902 (E_RNA) where: Base-Base interactions energy: -436.936 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.002 local terms energy: -160.229625 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -52.821 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: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -588.173906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.173906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.744436 (E_RNA) where: Base-Base interactions energy: -433.310 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.001 local terms energy: -155.433607 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -48.998 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: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -593.815531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.815531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.159234 (E_RNA) where: Base-Base interactions energy: -431.355 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.001 local terms energy: -162.803798 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -587.903140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.903140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.196685 (E_RNA) where: Base-Base interactions energy: -427.426 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.436 local terms energy: -160.334548 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -572.482804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.482804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.838126 (E_RNA) where: Base-Base interactions energy: -421.809 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.008 local terms energy: -151.021456 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -50.159 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: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -557.727984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.727984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.462905 (E_RNA) where: Base-Base interactions energy: -421.078 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.008 local terms energy: -137.824667 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -510.219807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.219807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.757201 (E_RNA) where: Base-Base interactions energy: -375.045 where: short stacking energy: -130.010 Base-Backbone interact. energy: 1.381 local terms energy: -137.910116 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -466.091758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.091758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.330634 (E_RNA) where: Base-Base interactions energy: -351.008 where: short stacking energy: -126.696 Base-Backbone interact. energy: 0.482 local terms energy: -121.804540 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -614.050124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.050124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.292065 (E_RNA) where: Base-Base interactions energy: -451.001 where: short stacking energy: -175.285 Base-Backbone interact. energy: -0.001 local terms energy: -163.290566 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -49.449 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: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -602.551605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.551605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.815504 (E_RNA) where: Base-Base interactions energy: -445.587 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.006 local terms energy: -157.222275 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -51.033 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: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -596.841421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.841421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.963549 (E_RNA) where: Base-Base interactions energy: -437.558 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.004 local terms energy: -159.401686 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -50.602 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: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -596.344155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.344155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.408615 (E_RNA) where: Base-Base interactions energy: -438.488 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.290 local terms energy: -157.631097 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -580.399799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.399799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.663642 (E_RNA) where: Base-Base interactions energy: -422.967 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.001 local terms energy: -157.695471 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -47.465 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: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -571.725116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.725116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.872032 (E_RNA) where: Base-Base interactions energy: -421.197 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.261 local terms energy: -150.414047 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.159 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: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -587.124193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.124193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.551148 (E_RNA) where: Base-Base interactions energy: -427.737 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.000 local terms energy: -159.814409 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -50.871 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: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -557.137849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.137849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.603897 (E_RNA) where: Base-Base interactions energy: -419.472 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.006 local terms energy: -138.126173 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -48.675 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: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -501.333635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.333635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.068629 (E_RNA) where: Base-Base interactions energy: -374.885 where: short stacking energy: -140.719 Base-Backbone interact. energy: 2.220 local terms energy: -133.402696 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -483.451053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.451053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.586698 (E_RNA) where: Base-Base interactions energy: -358.874 where: short stacking energy: -133.844 Base-Backbone interact. energy: -1.224 local terms energy: -129.488602 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -36.258 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: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -617.704910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.704910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.930511 (E_RNA) where: Base-Base interactions energy: -451.119 where: short stacking energy: -176.943 Base-Backbone interact. energy: -0.002 local terms energy: -166.810100 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -603.736296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.736296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.292728 (E_RNA) where: Base-Base interactions energy: -436.218 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.018 local terms energy: -168.056807 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -606.532673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.532673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.838697 (E_RNA) where: Base-Base interactions energy: -447.844 where: short stacking energy: -177.214 Base-Backbone interact. energy: -0.289 local terms energy: -158.705735 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -583.395499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.395499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.460039 (E_RNA) where: Base-Base interactions energy: -432.671 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.002 local terms energy: -151.454105 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -580.817997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.817997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.954078 (E_RNA) where: Base-Base interactions energy: -431.823 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.002 local terms energy: -149.273301 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.136 (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: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -580.058411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.058411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.383887 (E_RNA) where: Base-Base interactions energy: -430.656 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.001 local terms energy: -149.727126 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -49.387 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: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -569.137281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.137281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.295971 (E_RNA) where: Base-Base interactions energy: -421.132 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.023 local terms energy: -148.141711 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -563.380154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.380154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.142147 (E_RNA) where: Base-Base interactions energy: -410.981 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.124 local terms energy: -153.037451 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -47.979 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: 311 Temperature: 1.300000 Total energy: -507.523827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.523827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.938039 (E_RNA) where: Base-Base interactions energy: -391.680 where: short stacking energy: -144.591 Base-Backbone interact. energy: 0.549 local terms energy: -117.470448 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -477.884261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.884261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.739156 (E_RNA) where: Base-Base interactions energy: -349.992 where: short stacking energy: -137.227 Base-Backbone interact. energy: 3.043 local terms energy: -133.210893 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -612.186973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.186973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.645858 (E_RNA) where: Base-Base interactions energy: -442.591 where: short stacking energy: -168.504 Base-Backbone interact. energy: -0.280 local terms energy: -169.774943 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -22.293 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: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -610.303714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.303714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.530168 (E_RNA) where: Base-Base interactions energy: -445.740 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.002 local terms energy: -164.787999 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -598.439660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.439660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.586203 (E_RNA) where: Base-Base interactions energy: -436.401 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.009 local terms energy: -162.176343 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -587.767059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.767059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.252274 (E_RNA) where: Base-Base interactions energy: -428.891 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.127 local terms energy: -159.233624 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -583.770560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.770560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.016375 (E_RNA) where: Base-Base interactions energy: -435.543 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.001 local terms energy: -148.472375 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -564.418448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.418448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.538142 (E_RNA) where: Base-Base interactions energy: -420.380 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.003 local terms energy: -144.656031 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -576.312313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.312313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.336389 (E_RNA) where: Base-Base interactions energy: -432.597 where: short stacking energy: -168.765 Base-Backbone interact. energy: 0.284 local terms energy: -144.022474 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -46.793 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: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -556.164992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.164992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.498706 (E_RNA) where: Base-Base interactions energy: -410.768 where: short stacking energy: -158.818 Base-Backbone interact. energy: 0.029 local terms energy: -145.759934 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -48.321 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: 312 Temperature: 1.300000 Total energy: -503.078488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.078488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.489593 (E_RNA) where: Base-Base interactions energy: -385.077 where: short stacking energy: -141.559 Base-Backbone interact. energy: 1.874 local terms energy: -120.706951 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -494.184094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.184094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.092113 (E_RNA) where: Base-Base interactions energy: -373.659 where: short stacking energy: -145.894 Base-Backbone interact. energy: 1.644 local terms energy: -123.077586 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -37.852 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: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -613.994430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.994430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.203988 (E_RNA) where: Base-Base interactions energy: -447.803 where: short stacking energy: -176.119 Base-Backbone interact. energy: -0.000 local terms energy: -166.400344 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -602.699495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.699495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.897621 (E_RNA) where: Base-Base interactions energy: -437.824 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.001 local terms energy: -165.072147 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -51.777 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: 313 Temperature: 1.000000 Total energy: -602.860073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.860073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.275663 (E_RNA) where: Base-Base interactions energy: -433.097 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.001 local terms energy: -170.178538 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -50.989 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: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -584.908439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.908439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.173757 (E_RNA) where: Base-Base interactions energy: -433.087 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.239 local terms energy: -151.847901 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -585.012345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.012345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.198232 (E_RNA) where: Base-Base interactions energy: -424.078 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.013 local terms energy: -161.107334 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -50.898 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: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -573.375263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.375263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.531074 (E_RNA) where: Base-Base interactions energy: -429.428 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.001 local terms energy: -144.101469 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -49.791 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: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -555.816030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.816030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.162561 (E_RNA) where: Base-Base interactions energy: -414.977 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.212 local terms energy: -140.973783 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -46.259 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: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -514.255974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.255974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.582364 (E_RNA) where: Base-Base interactions energy: -384.083 where: short stacking energy: -136.343 Base-Backbone interact. energy: -0.714 local terms energy: -130.715315 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -552.859935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.859935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.695389 (E_RNA) where: Base-Base interactions energy: -412.240 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.027 local terms energy: -141.429285 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -47.640 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: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -482.244760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.244760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.319977 (E_RNA) where: Base-Base interactions energy: -359.004 where: short stacking energy: -136.344 Base-Backbone interact. energy: 5.488 local terms energy: -131.804657 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 3.075 (S_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: 314 Temperature: 0.900000 Total energy: -610.473865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.473865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.750971 (E_RNA) where: Base-Base interactions energy: -442.118 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.000 local terms energy: -168.632174 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -51.085 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: 314 Temperature: 0.950000 Total energy: -609.442703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.442703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.585748 (E_RNA) where: Base-Base interactions energy: -443.334 where: short stacking energy: -173.711 Base-Backbone interact. energy: -0.000 local terms energy: -166.251396 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -597.941288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.941288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.323340 (E_RNA) where: Base-Base interactions energy: -442.076 where: short stacking energy: -172.823 Base-Backbone interact. energy: -0.041 local terms energy: -156.205618 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -584.772807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.772807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.096994 (E_RNA) where: Base-Base interactions energy: -441.320 where: short stacking energy: -171.897 Base-Backbone interact. energy: -0.290 local terms energy: -143.486525 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -50.734 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: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -583.954767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.954767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.214951 (E_RNA) where: Base-Base interactions energy: -444.394 where: short stacking energy: -173.296 Base-Backbone interact. energy: -0.001 local terms energy: -139.820262 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -49.219 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: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -584.760724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.760724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.833828 (E_RNA) where: Base-Base interactions energy: -428.981 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.165 local terms energy: -156.456174 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -570.095220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.095220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.216879 (E_RNA) where: Base-Base interactions energy: -423.926 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.001 local terms energy: -146.289026 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -47.630 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: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -511.565983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.565983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.231559 (E_RNA) where: Base-Base interactions energy: -374.142 where: short stacking energy: -140.930 Base-Backbone interact. energy: 0.246 local terms energy: -138.335533 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -39.186 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: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -554.937346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.937346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.536595 (E_RNA) where: Base-Base interactions energy: -416.575 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.322 local terms energy: -138.639676 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -474.334333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.334333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.429544 (E_RNA) where: Base-Base interactions energy: -362.247 where: short stacking energy: -133.833 Base-Backbone interact. energy: -0.543 local terms energy: -114.639449 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -618.290244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.290244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.473640 (E_RNA) where: Base-Base interactions energy: -447.549 where: short stacking energy: -174.115 Base-Backbone interact. energy: -0.003 local terms energy: -170.922183 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -602.941245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.941245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.028582 (E_RNA) where: Base-Base interactions energy: -441.487 where: short stacking energy: -168.707 Base-Backbone interact. energy: 2.508 local terms energy: -164.050284 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -595.270580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.270580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.769625 (E_RNA) where: Base-Base interactions energy: -435.435 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.122 local terms energy: -160.212443 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -592.122952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.122952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.226999 (E_RNA) where: Base-Base interactions energy: -434.988 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.000 local terms energy: -157.238982 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -49.259 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: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -572.944603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.944603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.570754 (E_RNA) where: Base-Base interactions energy: -424.984 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.042 local terms energy: -148.544311 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -49.849 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: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -571.646024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.646024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.667620 (E_RNA) where: Base-Base interactions energy: -433.125 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.003 local terms energy: -139.539802 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -567.000925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.000925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.643767 (E_RNA) where: Base-Base interactions energy: -417.468 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.000 local terms energy: -150.175479 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -581.111998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.111998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.497280 (E_RNA) where: Base-Base interactions energy: -421.985 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.001 local terms energy: -159.510808 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -501.250861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.250861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.478018 (E_RNA) where: Base-Base interactions energy: -383.339 where: short stacking energy: -141.142 Base-Backbone interact. energy: -0.712 local terms energy: -121.583845 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -478.766596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.766596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.059925 (E_RNA) where: Base-Base interactions energy: -354.653 where: short stacking energy: -130.290 Base-Backbone interact. energy: -0.432 local terms energy: -129.974853 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 6.293 (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: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -611.797238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.797238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.064314 (E_RNA) where: Base-Base interactions energy: -446.571 where: short stacking energy: -174.398 Base-Backbone interact. energy: -0.000 local terms energy: -165.492403 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -52.391 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: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -599.201429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.201429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.592333 (E_RNA) where: Base-Base interactions energy: -435.546 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.000 local terms energy: -164.046559 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -51.202 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: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -598.611372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.611372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.764906 (E_RNA) where: Base-Base interactions energy: -435.255 where: short stacking energy: -173.687 Base-Backbone interact. energy: -0.054 local terms energy: -163.456241 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -49.343 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: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -588.814004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.814004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.086476 (E_RNA) where: Base-Base interactions energy: -433.888 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.001 local terms energy: -155.197647 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -52.678 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: 316 Temperature: 1.100000 Total energy: -583.890821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.890821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.196514 (E_RNA) where: Base-Base interactions energy: -430.129 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.008 local terms energy: -154.059908 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -49.117 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: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -578.880996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.880996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.934159 (E_RNA) where: Base-Base interactions energy: -428.824 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.002 local terms energy: -150.108981 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -47.916 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: 316 Temperature: 1.200000 Total energy: -576.202107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.202107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.940765 (E_RNA) where: Base-Base interactions energy: -423.417 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.012 local terms energy: -153.512169 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -47.502 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: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -564.488653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.488653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.076455 (E_RNA) where: Base-Base interactions energy: -420.789 where: short stacking energy: -161.914 Base-Backbone interact. energy: -0.003 local terms energy: -144.285178 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -46.707 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: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -493.861047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.861047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.070024 (E_RNA) where: Base-Base interactions energy: -369.856 where: short stacking energy: -126.744 Base-Backbone interact. energy: -0.379 local terms energy: -124.834919 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -500.425474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.425474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.057620 (E_RNA) where: Base-Base interactions energy: -362.052 where: short stacking energy: -132.365 Base-Backbone interact. energy: -0.615 local terms energy: -138.391408 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -40.463 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: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -611.310684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.310684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.725260 (E_RNA) where: Base-Base interactions energy: -447.743 where: short stacking energy: -173.440 Base-Backbone interact. energy: -0.000 local terms energy: -163.981922 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -601.723761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.723761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.085601 (E_RNA) where: Base-Base interactions energy: -438.645 where: short stacking energy: -171.619 Base-Backbone interact. energy: -0.001 local terms energy: -163.439739 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -50.265 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: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -596.703232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.703232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.911970 (E_RNA) where: Base-Base interactions energy: -434.829 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.000 local terms energy: -162.082350 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -604.255656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.255656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.693960 (E_RNA) where: Base-Base interactions energy: -440.670 where: short stacking energy: -173.099 Base-Backbone interact. energy: -0.043 local terms energy: -163.981506 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -52.548 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -576.929816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.929816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.160710 (E_RNA) where: Base-Base interactions energy: -425.355 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.257 local terms energy: -151.548263 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -579.184924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.184924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.364496 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -163.831 Base-Backbone interact. energy: 0.734 local terms energy: -148.225097 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -571.181906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.181906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.613000 (E_RNA) where: Base-Base interactions energy: -425.869 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.003 local terms energy: -145.741343 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -50.031 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: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -551.103288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.103288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.506668 (E_RNA) where: Base-Base interactions energy: -415.668 where: short stacking energy: -157.504 Base-Backbone interact. energy: -0.003 local terms energy: -136.030626 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -503.008450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.008450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.760992 (E_RNA) where: Base-Base interactions energy: -385.050 where: short stacking energy: -144.365 Base-Backbone interact. energy: 0.203 local terms energy: -119.913346 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -463.784910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.784910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.290666 (E_RNA) where: Base-Base interactions energy: -356.464 where: short stacking energy: -141.659 Base-Backbone interact. energy: 2.880 local terms energy: -118.706635 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 8.506 (S_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: 318 Temperature: 0.900000 Total energy: -613.211028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.211028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.372132 (E_RNA) where: Base-Base interactions energy: -441.357 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.002 local terms energy: -172.012757 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -53.087 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -610.773642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.773642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.159612 (E_RNA) where: Base-Base interactions energy: -450.632 where: short stacking energy: -177.160 Base-Backbone interact. energy: -0.000 local terms energy: -160.526912 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -603.985939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.985939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.044397 (E_RNA) where: Base-Base interactions energy: -443.491 where: short stacking energy: -170.779 Base-Backbone interact. energy: -0.001 local terms energy: -160.552672 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -51.079 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: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -590.330996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.330996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.953685 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.519 local terms energy: -156.767418 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -583.413759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.413759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.861710 (E_RNA) where: Base-Base interactions energy: -424.147 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.080 local terms energy: -159.633980 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -570.043441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.043441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.105713 (E_RNA) where: Base-Base interactions energy: -421.091 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.123 local terms energy: -149.891191 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -569.963917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.963917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.346973 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.001 local terms energy: -148.303870 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -554.134466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.134466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.415807 (E_RNA) where: Base-Base interactions energy: -431.685 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.041 local terms energy: -122.690503 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -496.697288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.697288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.857381 (E_RNA) where: Base-Base interactions energy: -366.484 where: short stacking energy: -141.501 Base-Backbone interact. energy: 0.846 local terms energy: -134.219277 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 3.160 (S_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: 318 Temperature: 1.350000 Total energy: -451.694033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.694033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.565981 (E_RNA) where: Base-Base interactions energy: -322.019 where: short stacking energy: -115.687 Base-Backbone interact. energy: -0.473 local terms energy: -131.074386 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 1.872 (S_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: 319 Temperature: 0.900000 Total energy: -614.062165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.062165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.216503 (E_RNA) where: Base-Base interactions energy: -447.626 where: short stacking energy: -175.853 Base-Backbone interact. energy: -0.000 local terms energy: -166.589675 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -604.607805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.607805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.727767 (E_RNA) where: Base-Base interactions energy: -446.719 where: short stacking energy: -172.072 Base-Backbone interact. energy: -0.000 local terms energy: -158.008223 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -49.284 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: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -595.736175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.736175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.914802 (E_RNA) where: Base-Base interactions energy: -433.650 where: short stacking energy: -170.704 Base-Backbone interact. energy: -0.001 local terms energy: -162.263878 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -50.594 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: 319 Temperature: 1.050000 Total energy: -592.287481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.287481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.468718 (E_RNA) where: Base-Base interactions energy: -440.722 where: short stacking energy: -173.298 Base-Backbone interact. energy: -0.587 local terms energy: -151.158923 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -48.471 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: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -591.585139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.585139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.986883 (E_RNA) where: Base-Base interactions energy: -433.140 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.001 local terms energy: -158.845774 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -584.125882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.125882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.410301 (E_RNA) where: Base-Base interactions energy: -425.428 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.002 local terms energy: -158.980712 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -543.958805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.958805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.660825 (E_RNA) where: Base-Base interactions energy: -415.808 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.001 local terms energy: -128.852172 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -497.646669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.646669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.156599 (E_RNA) where: Base-Base interactions energy: -379.304 where: short stacking energy: -141.385 Base-Backbone interact. energy: 3.046 local terms energy: -127.899460 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -560.345193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.345193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.989928 (E_RNA) where: Base-Base interactions energy: -407.240 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.163 local terms energy: -153.587164 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -46.905 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: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -434.747803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.747803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.029480 (E_RNA) where: Base-Base interactions energy: -334.921 where: short stacking energy: -125.411 Base-Backbone interact. energy: -0.641 local terms energy: -112.204842 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 12.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -612.956011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.956011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.335340 (E_RNA) where: Base-Base interactions energy: -450.145 where: short stacking energy: -174.998 Base-Backbone interact. energy: -0.487 local terms energy: -162.704098 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -608.888597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.888597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.071473 (E_RNA) where: Base-Base interactions energy: -441.230 where: short stacking energy: -173.040 Base-Backbone interact. energy: -0.001 local terms energy: -167.840943 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -589.429670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.429670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.766577 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -163.177 Base-Backbone interact. energy: -0.002 local terms energy: -165.650278 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -597.849525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.849525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.260354 (E_RNA) where: Base-Base interactions energy: -439.268 where: short stacking energy: -174.179 Base-Backbone interact. energy: -0.041 local terms energy: -158.951537 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -584.973969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.973969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.120956 (E_RNA) where: Base-Base interactions energy: -430.688 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.000 local terms energy: -154.432749 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -584.272063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.272063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.507033 (E_RNA) where: Base-Base interactions energy: -426.883 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.001 local terms energy: -157.622739 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -50.233 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: 320 Temperature: 1.200000 Total energy: -504.123561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.123561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.512636 (E_RNA) where: Base-Base interactions energy: -373.825 where: short stacking energy: -133.664 Base-Backbone interact. energy: -0.384 local terms energy: -134.303736 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -553.320513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.320513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.973899 (E_RNA) where: Base-Base interactions energy: -408.205 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.871 local terms energy: -144.897778 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -554.911747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.911747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.523211 (E_RNA) where: Base-Base interactions energy: -412.611 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.007 local terms energy: -142.904509 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -47.682 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: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -442.624978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.624978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.828961 (E_RNA) where: Base-Base interactions energy: -340.406 where: short stacking energy: -126.015 Base-Backbone interact. energy: 3.415 local terms energy: -113.544418 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.707 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -610.170692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.170692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.373354 (E_RNA) where: Base-Base interactions energy: -440.371 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.002 local terms energy: -170.000652 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -606.991276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.991276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.199341 (E_RNA) where: Base-Base interactions energy: -437.280 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.242 local terms energy: -169.676929 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -593.993942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.993942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.165001 (E_RNA) where: Base-Base interactions energy: -431.060 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.002 local terms energy: -163.102851 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -50.730 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: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -600.276929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.276929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.381830 (E_RNA) where: Base-Base interactions energy: -444.964 where: short stacking energy: -171.259 Base-Backbone interact. energy: -0.000 local terms energy: -155.417640 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -50.600 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: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -584.690139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.690139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.883454 (E_RNA) where: Base-Base interactions energy: -434.337 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.002 local terms energy: -151.347088 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -576.163131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.163131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.459696 (E_RNA) where: Base-Base interactions energy: -429.002 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.010 local terms energy: -148.628838 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -511.661913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.661913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.184849 (E_RNA) where: Base-Base interactions energy: -382.647 where: short stacking energy: -138.526 Base-Backbone interact. energy: -0.539 local terms energy: -134.999097 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -562.753337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.753337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.229852 (E_RNA) where: Base-Base interactions energy: -422.432 where: short stacking energy: -161.066 Base-Backbone interact. energy: -0.159 local terms energy: -140.638835 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -46.605 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: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -547.277652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.277652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.558520 (E_RNA) where: Base-Base interactions energy: -408.413 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.006 local terms energy: -139.139838 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -48.347 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: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -483.454991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.454991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.515901 (E_RNA) where: Base-Base interactions energy: -371.176 where: short stacking energy: -133.083 Base-Backbone interact. energy: -0.557 local terms energy: -117.359656 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.576 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -609.700885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.700885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.053153 (E_RNA) where: Base-Base interactions energy: -447.600 where: short stacking energy: -175.409 Base-Backbone interact. energy: -0.024 local terms energy: -162.428865 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -50.545 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: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -609.479601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.479601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.248473 (E_RNA) where: Base-Base interactions energy: -443.685 where: short stacking energy: -175.031 Base-Backbone interact. energy: -0.025 local terms energy: -166.906258 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -605.254649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.254649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.330354 (E_RNA) where: Base-Base interactions energy: -440.861 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.011 local terms energy: -164.458987 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -48.802 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: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -594.362599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.362599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.568269 (E_RNA) where: Base-Base interactions energy: -437.127 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.002 local terms energy: -157.439948 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.777 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: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -595.844928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.844928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.937380 (E_RNA) where: Base-Base interactions energy: -437.892 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.001 local terms energy: -158.044586 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -49.991 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: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -573.039746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.039746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.154245 (E_RNA) where: Base-Base interactions energy: -424.411 where: short stacking energy: -158.837 Base-Backbone interact. energy: 0.734 local terms energy: -149.477702 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -48.160 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: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -564.871494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.871494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.110026 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.042 local terms energy: -141.218098 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -48.360 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: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -513.103249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.103249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.599457 (E_RNA) where: Base-Base interactions energy: -384.364 where: short stacking energy: -132.609 Base-Backbone interact. energy: 1.660 local terms energy: -130.895239 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -40.405 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: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -500.831411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.831411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.886012 (E_RNA) where: Base-Base interactions energy: -375.429 where: short stacking energy: -135.785 Base-Backbone interact. energy: 5.318 local terms energy: -134.412847 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.638 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -533.449349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.449349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.813006 (E_RNA) where: Base-Base interactions energy: -409.166 where: short stacking energy: -152.835 Base-Backbone interact. energy: -0.003 local terms energy: -124.644597 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -10.016 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -50.064 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: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -608.786442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.786442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.227465 (E_RNA) where: Base-Base interactions energy: -444.802 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.003 local terms energy: -164.422739 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -52.094 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: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -609.357312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.357312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.451520 (E_RNA) where: Base-Base interactions energy: -446.761 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.001 local terms energy: -162.689036 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -597.693841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.693841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.804382 (E_RNA) where: Base-Base interactions energy: -440.801 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.000 local terms energy: -157.003353 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -50.283 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: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -592.084966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.084966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.397448 (E_RNA) where: Base-Base interactions energy: -423.886 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.576 local terms energy: -167.936137 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -47.084 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: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -583.693448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.693448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.969123 (E_RNA) where: Base-Base interactions energy: -430.348 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.002 local terms energy: -153.619750 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -572.053931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.053931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.596690 (E_RNA) where: Base-Base interactions energy: -425.710 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.282 local terms energy: -146.604673 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -559.500625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.500625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.691094 (E_RNA) where: Base-Base interactions energy: -421.946 where: short stacking energy: -163.522 Base-Backbone interact. energy: 1.150 local terms energy: -138.894704 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -515.298159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.298159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.623252 (E_RNA) where: Base-Base interactions energy: -382.722 where: short stacking energy: -145.226 Base-Backbone interact. energy: -1.285 local terms energy: -131.745859 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -512.319739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.319739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.495239 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -144.523 Base-Backbone interact. energy: 6.842 local terms energy: -122.770859 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -38.610 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: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -523.403932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.403932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.210901 (E_RNA) where: Base-Base interactions energy: -388.129 where: short stacking energy: -145.696 Base-Backbone interact. energy: -0.002 local terms energy: -136.079925 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -612.064395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.064395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.241476 (E_RNA) where: Base-Base interactions energy: -442.378 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.124 local terms energy: -169.739779 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -52.347 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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -603.320435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.320435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.496720 (E_RNA) where: Base-Base interactions energy: -434.530 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.003 local terms energy: -168.963851 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -601.069072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.069072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.168862 (E_RNA) where: Base-Base interactions energy: -438.588 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.003 local terms energy: -162.578110 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -604.260886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.260886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.350100 (E_RNA) where: Base-Base interactions energy: -436.634 where: short stacking energy: -167.874 Base-Backbone interact. energy: -0.001 local terms energy: -167.714812 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -586.213784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.213784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.501915 (E_RNA) where: Base-Base interactions energy: -427.942 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.001 local terms energy: -158.559378 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -51.270 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: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -573.690363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.690363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.049128 (E_RNA) where: Base-Base interactions energy: -421.180 where: short stacking energy: -164.279 Base-Backbone interact. energy: -0.239 local terms energy: -152.629900 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -50.986 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: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -520.153159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.153159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.831708 (E_RNA) where: Base-Base interactions energy: -386.937 where: short stacking energy: -141.264 Base-Backbone interact. energy: -0.693 local terms energy: -133.202174 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -39.043 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: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -545.404347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.404347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.791681 (E_RNA) where: Base-Base interactions energy: -403.487 where: short stacking energy: -147.852 Base-Backbone interact. energy: 0.690 local terms energy: -142.994680 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -549.122894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.122894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.501113 (E_RNA) where: Base-Base interactions energy: -408.400 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.004 local terms energy: -141.097344 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -505.268624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.268624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.796127 (E_RNA) where: Base-Base interactions energy: -381.091 where: short stacking energy: -136.103 Base-Backbone interact. energy: 2.907 local terms energy: -127.612099 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -37.306 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: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -612.293331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.293331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.308233 (E_RNA) where: Base-Base interactions energy: -442.480 where: short stacking energy: -174.124 Base-Backbone interact. energy: -0.000 local terms energy: -169.827751 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -614.338479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.338479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.437158 (E_RNA) where: Base-Base interactions energy: -448.966 where: short stacking energy: -172.497 Base-Backbone interact. energy: -0.001 local terms energy: -165.470417 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -52.663 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: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -595.626840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.626840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.776825 (E_RNA) where: Base-Base interactions energy: -436.760 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.012 local terms energy: -159.005242 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -591.583237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.583237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.157391 (E_RNA) where: Base-Base interactions energy: -429.185 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.000 local terms energy: -162.971761 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -581.345288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.345288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.650765 (E_RNA) where: Base-Base interactions energy: -430.441 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.239 local terms energy: -150.970658 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -575.131992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.131992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.397424 (E_RNA) where: Base-Base interactions energy: -423.852 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.003 local terms energy: -152.022123 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -538.137418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.137418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.716357 (E_RNA) where: Base-Base interactions energy: -396.642 where: short stacking energy: -146.574 Base-Backbone interact. energy: -0.628 local terms energy: -141.446242 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -42.337 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: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -565.370814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.370814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.938564 (E_RNA) where: Base-Base interactions energy: -412.748 where: short stacking energy: -152.192 Base-Backbone interact. energy: -0.827 local terms energy: -152.363450 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -47.910 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: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -547.564384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.564384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.317452 (E_RNA) where: Base-Base interactions energy: -407.502 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.001 local terms energy: -140.814568 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -502.767364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.767364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.566266 (E_RNA) where: Base-Base interactions energy: -373.107 where: short stacking energy: -133.580 Base-Backbone interact. energy: 0.672 local terms energy: -132.854325 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -613.022212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.022212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.199403 (E_RNA) where: Base-Base interactions energy: -449.220 where: short stacking energy: -174.837 Base-Backbone interact. energy: -0.001 local terms energy: -163.978049 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -51.159 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: 326 Temperature: 0.950000 Total energy: -604.383677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.383677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.421605 (E_RNA) where: Base-Base interactions energy: -447.146 where: short stacking energy: -175.344 Base-Backbone interact. energy: -0.004 local terms energy: -157.271780 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -49.393 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: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -595.831986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.831986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.065198 (E_RNA) where: Base-Base interactions energy: -442.339 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.004 local terms energy: -153.722483 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -584.977588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.977588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.324581 (E_RNA) where: Base-Base interactions energy: -425.173 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.004 local terms energy: -160.147249 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -48.343 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: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -578.307552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.307552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.449086 (E_RNA) where: Base-Base interactions energy: -437.472 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.003 local terms energy: -142.369465 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -580.392640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.392640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.663351 (E_RNA) where: Base-Base interactions energy: -419.717 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.000 local terms energy: -160.945410 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -50.715 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: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -571.122376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.122376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.436773 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.002 local terms energy: -147.918123 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -49.489 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: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -527.389443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.389443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.781056 (E_RNA) where: Base-Base interactions energy: -380.544 where: short stacking energy: -141.625 Base-Backbone interact. energy: -0.794 local terms energy: -147.442196 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -513.207803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.207803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.557298 (E_RNA) where: Base-Base interactions energy: -389.363 where: short stacking energy: -138.270 Base-Backbone interact. energy: 5.283 local terms energy: -130.580206 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -555.985564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.985564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.165887 (E_RNA) where: Base-Base interactions energy: -416.304 where: short stacking energy: -151.972 Base-Backbone interact. energy: -0.044 local terms energy: -139.817461 where: bonds (distance) C4'-P energy: -10.296 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -615.851523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.851523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.018918 (E_RNA) where: Base-Base interactions energy: -447.254 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.000 local terms energy: -168.764560 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -51.443 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: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -599.892685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.892685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.475424 (E_RNA) where: Base-Base interactions energy: -441.799 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.122 local terms energy: -158.554480 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -49.879 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: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -596.758115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.758115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.890193 (E_RNA) where: Base-Base interactions energy: -438.393 where: short stacking energy: -173.890 Base-Backbone interact. energy: -0.001 local terms energy: -158.496228 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -49.714 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: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -595.581310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.581310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.661907 (E_RNA) where: Base-Base interactions energy: -432.417 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.000 local terms energy: -163.245167 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -574.838417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.838417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.258285 (E_RNA) where: Base-Base interactions energy: -432.211 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.002 local terms energy: -143.912355 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -573.236584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.236584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.496217 (E_RNA) where: Base-Base interactions energy: -419.714 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.042 local terms energy: -153.739520 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -50.793 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: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -579.148615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.148615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.881356 (E_RNA) where: Base-Base interactions energy: -418.037 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.000 local terms energy: -162.913250 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -512.096135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.096135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.728102 (E_RNA) where: Base-Base interactions energy: -377.178 where: short stacking energy: -135.969 Base-Backbone interact. energy: 1.152 local terms energy: -136.701980 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -37.604 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: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -511.560623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.560623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.468739 (E_RNA) where: Base-Base interactions energy: -383.114 where: short stacking energy: -140.732 Base-Backbone interact. energy: 0.883 local terms energy: -130.237116 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -40.717 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: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -546.416361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.416361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.661729 (E_RNA) where: Base-Base interactions energy: -399.336 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.489 local terms energy: -146.836469 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -49.069 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: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -611.657889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.657889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.669977 (E_RNA) where: Base-Base interactions energy: -445.942 where: short stacking energy: -172.575 Base-Backbone interact. energy: -0.002 local terms energy: -165.832450 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.012 (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: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -605.838914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.838914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.044819 (E_RNA) where: Base-Base interactions energy: -443.729 where: short stacking energy: -171.567 Base-Backbone interact. energy: -0.240 local terms energy: -162.075401 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -601.792966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.792966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.960335 (E_RNA) where: Base-Base interactions energy: -443.980 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.041 local terms energy: -157.938967 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -50.751 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: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -597.153251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.153251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.274831 (E_RNA) where: Base-Base interactions energy: -440.530 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.001 local terms energy: -156.743765 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -581.600327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.600327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.882390 (E_RNA) where: Base-Base interactions energy: -429.569 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.001 local terms energy: -152.771581 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.282 (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: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -593.123613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.123613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.231683 (E_RNA) where: Base-Base interactions energy: -437.132 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.001 local terms energy: -156.098301 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -51.300 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: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -564.676600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.676600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.689834 (E_RNA) where: Base-Base interactions energy: -426.015 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.002 local terms energy: -139.672991 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -512.844590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.844590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.980728 (E_RNA) where: Base-Base interactions energy: -390.369 where: short stacking energy: -144.225 Base-Backbone interact. energy: 0.675 local terms energy: -125.287286 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -544.034951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.034951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.482816 (E_RNA) where: Base-Base interactions energy: -407.392 where: short stacking energy: -156.672 Base-Backbone interact. energy: 0.893 local terms energy: -137.983554 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -45.460 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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -501.378878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.378878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.821793 (E_RNA) where: Base-Base interactions energy: -374.585 where: short stacking energy: -142.668 Base-Backbone interact. energy: 0.950 local terms energy: -128.377136 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -607.084461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.084461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.335433 (E_RNA) where: Base-Base interactions energy: -447.174 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.003 local terms energy: -160.711849 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -597.250996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.250996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.563901 (E_RNA) where: Base-Base interactions energy: -438.447 where: short stacking energy: -172.880 Base-Backbone interact. energy: -0.001 local terms energy: -159.472295 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.313 (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: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -596.099451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.099451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.457114 (E_RNA) where: Base-Base interactions energy: -434.205 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.009 local terms energy: -162.242496 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -593.821061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.821061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.989061 (E_RNA) where: Base-Base interactions energy: -433.382 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.002 local terms energy: -161.754006 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -589.547688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.547688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.839705 (E_RNA) where: Base-Base interactions energy: -431.027 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.002 local terms energy: -158.810853 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -50.768 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: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -592.351149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.351149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.678494 (E_RNA) where: Base-Base interactions energy: -436.349 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.469 local terms energy: -155.868132 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -579.460663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.460663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.687979 (E_RNA) where: Base-Base interactions energy: -431.215 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.084 local terms energy: -148.389060 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -50.113 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: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -555.335184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.335184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.881390 (E_RNA) where: Base-Base interactions energy: -410.885 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.153 local terms energy: -144.843678 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -495.668735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.668735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.694100 (E_RNA) where: Base-Base interactions energy: -382.218 where: short stacking energy: -146.238 Base-Backbone interact. energy: -0.108 local terms energy: -117.367200 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -498.511317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.511317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.742245 (E_RNA) where: Base-Base interactions energy: -376.438 where: short stacking energy: -136.798 Base-Backbone interact. energy: -1.100 local terms energy: -122.203418 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -9.839 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -608.346168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.346168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.358975 (E_RNA) where: Base-Base interactions energy: -446.455 where: short stacking energy: -168.997 Base-Backbone interact. energy: -0.001 local terms energy: -161.903199 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.248 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: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -608.040027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.040027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.256202 (E_RNA) where: Base-Base interactions energy: -438.273 where: short stacking energy: -171.590 Base-Backbone interact. energy: -0.001 local terms energy: -169.982488 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -52.671 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -600.150065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.150065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.482247 (E_RNA) where: Base-Base interactions energy: -440.407 where: short stacking energy: -169.618 Base-Backbone interact. energy: -0.001 local terms energy: -160.074564 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -595.838421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.838421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.229085 (E_RNA) where: Base-Base interactions energy: -429.481 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.003 local terms energy: -166.744925 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -50.641 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: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -581.827948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.827948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.036479 (E_RNA) where: Base-Base interactions energy: -428.685 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.003 local terms energy: -153.348461 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -48.360 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: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -585.147646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.147646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.731244 (E_RNA) where: Base-Base interactions energy: -432.239 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.001 local terms energy: -153.491318 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -47.081 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: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -561.863829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.863829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036010 (E_RNA) where: Base-Base interactions energy: -410.828 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.282 local terms energy: -150.926428 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -563.441571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.441571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.898458 (E_RNA) where: Base-Base interactions energy: -420.674 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.003 local terms energy: -143.221334 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -49.207 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: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -500.812755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.812755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.472458 (E_RNA) where: Base-Base interactions energy: -373.343 where: short stacking energy: -138.421 Base-Backbone interact. energy: 5.461 local terms energy: -133.590865 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -485.044333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.044333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.394132 (E_RNA) where: Base-Base interactions energy: -376.010 where: short stacking energy: -127.501 Base-Backbone interact. energy: -0.128 local terms energy: -109.255486 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -617.708186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.708186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.990674 (E_RNA) where: Base-Base interactions energy: -446.385 where: short stacking energy: -179.639 Base-Backbone interact. energy: -0.002 local terms energy: -171.604237 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -51.297 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: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -602.614945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.614945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.808731 (E_RNA) where: Base-Base interactions energy: -438.679 where: short stacking energy: -170.159 Base-Backbone interact. energy: 0.012 local terms energy: -165.774159 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -594.032370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.032370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.241875 (E_RNA) where: Base-Base interactions energy: -439.975 where: short stacking energy: -171.813 Base-Backbone interact. energy: -0.001 local terms energy: -154.265709 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -594.156783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.156783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.448155 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -164.903 Base-Backbone interact. energy: 1.372 local terms energy: -163.438240 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -580.716105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.716105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.949435 (E_RNA) where: Base-Base interactions energy: -425.170 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.000 local terms energy: -155.778995 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -50.717 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: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -577.794816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.794816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.092675 (E_RNA) where: Base-Base interactions energy: -437.237 where: short stacking energy: -172.721 Base-Backbone interact. energy: -0.001 local terms energy: -140.854612 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -49.830 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: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -586.420178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.420178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.675260 (E_RNA) where: Base-Base interactions energy: -424.202 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.002 local terms energy: -162.470563 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -560.266218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.266218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.435339 (E_RNA) where: Base-Base interactions energy: -417.099 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.001 local terms energy: -143.334753 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.109 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: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -521.410405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.410405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.696247 (E_RNA) where: Base-Base interactions energy: -392.495 where: short stacking energy: -147.894 Base-Backbone interact. energy: 3.427 local terms energy: -132.627839 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -487.669842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.669842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.798110 (E_RNA) where: Base-Base interactions energy: -361.245 where: short stacking energy: -127.622 Base-Backbone interact. energy: 1.499 local terms energy: -129.051830 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -613.936927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.936927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.267143 (E_RNA) where: Base-Base interactions energy: -445.077 where: short stacking energy: -175.887 Base-Backbone interact. energy: -0.001 local terms energy: -169.189253 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -604.094452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.094452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.346359 (E_RNA) where: Base-Base interactions energy: -448.747 where: short stacking energy: -170.927 Base-Backbone interact. energy: -0.122 local terms energy: -155.838765 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -595.615001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.615001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.696884 (E_RNA) where: Base-Base interactions energy: -437.865 where: short stacking energy: -172.354 Base-Backbone interact. energy: -0.001 local terms energy: -157.830343 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.470 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: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -581.636180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.636180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.905060 (E_RNA) where: Base-Base interactions energy: -436.542 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.043 local terms energy: -145.320407 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -49.865 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: 332 Temperature: 1.100000 Total energy: -577.218423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.218423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.506016 (E_RNA) where: Base-Base interactions energy: -422.692 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.001 local terms energy: -154.813294 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -49.615 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: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -580.721015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.721015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.337955 (E_RNA) where: Base-Base interactions energy: -426.269 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.004 local terms energy: -155.064613 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -51.369 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: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -573.663644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.663644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.850430 (E_RNA) where: Base-Base interactions energy: -420.867 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.004 local terms energy: -152.978769 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.445 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: 332 Temperature: 1.250000 Total energy: -568.829933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.829933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.268835 (E_RNA) where: Base-Base interactions energy: -423.569 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.002 local terms energy: -145.697874 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -507.472007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.472007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.119779 (E_RNA) where: Base-Base interactions energy: -389.322 where: short stacking energy: -142.946 Base-Backbone interact. energy: 2.108 local terms energy: -120.905688 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -508.269232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.269232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.449343 (E_RNA) where: Base-Base interactions energy: -391.084 where: short stacking energy: -144.018 Base-Backbone interact. energy: 1.516 local terms energy: -119.881483 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -43.427 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: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -614.129766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.129766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.362607 (E_RNA) where: Base-Base interactions energy: -448.468 where: short stacking energy: -172.586 Base-Backbone interact. energy: -0.001 local terms energy: -165.894482 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -604.127853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.127853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.244515 (E_RNA) where: Base-Base interactions energy: -450.262 where: short stacking energy: -171.639 Base-Backbone interact. energy: -0.005 local terms energy: -154.235803 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -602.193301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.193301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.531703 (E_RNA) where: Base-Base interactions energy: -431.750 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.003 local terms energy: -170.778658 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -49.951 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: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -581.390520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.390520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.615985 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.001 local terms energy: -153.513212 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -47.761 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: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -573.840503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.840503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.288450 (E_RNA) where: Base-Base interactions energy: -432.893 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.001 local terms energy: -141.393936 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -577.088383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.088383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.495915 (E_RNA) where: Base-Base interactions energy: -415.081 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.000 local terms energy: -162.415009 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -575.903135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.903135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.468024 (E_RNA) where: Base-Base interactions energy: -420.153 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.002 local terms energy: -156.313091 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -49.717 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: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -559.835222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.835222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.298263 (E_RNA) where: Base-Base interactions energy: -415.110 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.003 local terms energy: -145.185091 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -496.972428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.972428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.053549 (E_RNA) where: Base-Base interactions energy: -367.135 where: short stacking energy: -134.548 Base-Backbone interact. energy: 4.295 local terms energy: -140.214014 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -483.698603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.698603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.455548 (E_RNA) where: Base-Base interactions energy: -365.492 where: short stacking energy: -133.949 Base-Backbone interact. energy: 1.223 local terms energy: -121.187094 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -611.123128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.123128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.266806 (E_RNA) where: Base-Base interactions energy: -450.171 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.003 local terms energy: -161.093196 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -50.338 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: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -603.728647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.728647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.942306 (E_RNA) where: Base-Base interactions energy: -445.448 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.246 local terms energy: -158.248419 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -602.857797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.857797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.160543 (E_RNA) where: Base-Base interactions energy: -440.624 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.122 local terms energy: -162.414145 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -48.358 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: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -598.372763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.372763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.437823 (E_RNA) where: Base-Base interactions energy: -443.387 where: short stacking energy: -171.097 Base-Backbone interact. energy: -0.000 local terms energy: -155.050377 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -587.170838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.170838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.475059 (E_RNA) where: Base-Base interactions energy: -433.053 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.001 local terms energy: -154.421437 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -574.526054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.526054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.983827 (E_RNA) where: Base-Base interactions energy: -419.762 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.002 local terms energy: -155.220074 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -50.415 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: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -566.317509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.317509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.751584 (E_RNA) where: Base-Base interactions energy: -417.371 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.608 local terms energy: -148.773201 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -49.813 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: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -548.419994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.419994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.930723 (E_RNA) where: Base-Base interactions energy: -409.773 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.007 local terms energy: -139.151034 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -512.887412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.887412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.554614 (E_RNA) where: Base-Base interactions energy: -376.424 where: short stacking energy: -143.108 Base-Backbone interact. energy: 0.041 local terms energy: -137.171229 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -39.572 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: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -500.748591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.748591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.056939 (E_RNA) where: Base-Base interactions energy: -377.577 where: short stacking energy: -138.316 Base-Backbone interact. energy: 0.303 local terms energy: -123.782943 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -609.868042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.868042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.991411 (E_RNA) where: Base-Base interactions energy: -448.159 where: short stacking energy: -173.777 Base-Backbone interact. energy: -0.003 local terms energy: -161.829139 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -49.221 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: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -609.461197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.461197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.652214 (E_RNA) where: Base-Base interactions energy: -444.708 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.048 local terms energy: -164.896989 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -49.496 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: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -598.212274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.212274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.625421 (E_RNA) where: Base-Base interactions energy: -439.563 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.005 local terms energy: -159.057535 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -602.248650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.248650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.399600 (E_RNA) where: Base-Base interactions energy: -442.694 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.000 local terms energy: -159.766572 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -584.323732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.323732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.469480 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.003 local terms energy: -150.827469 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -577.318928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.552231 (E_RNA) where: Base-Base interactions energy: -431.110 where: short stacking energy: -172.988 Base-Backbone interact. energy: -0.001 local terms energy: -146.441234 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -49.871 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: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -578.531448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.531448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.793454 (E_RNA) where: Base-Base interactions energy: -422.006 where: short stacking energy: -166.113 Base-Backbone interact. energy: 0.034 local terms energy: -156.821282 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -49.872 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: 335 Temperature: 1.250000 Total energy: -515.237777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.237777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.805236 (E_RNA) where: Base-Base interactions energy: -381.906 where: short stacking energy: -133.795 Base-Backbone interact. energy: 1.417 local terms energy: -135.316047 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -542.989716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.989716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.913648 (E_RNA) where: Base-Base interactions energy: -416.041 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.009 local terms energy: -127.864553 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -46.195 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: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -500.880748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.880748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.325096 (E_RNA) where: Base-Base interactions energy: -377.259 where: short stacking energy: -137.523 Base-Backbone interact. energy: 1.409 local terms energy: -125.475818 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -602.535474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.535474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.936912 (E_RNA) where: Base-Base interactions energy: -441.668 where: short stacking energy: -172.404 Base-Backbone interact. energy: -0.002 local terms energy: -161.266298 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -606.408682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.408682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.495023 (E_RNA) where: Base-Base interactions energy: -449.195 where: short stacking energy: -173.387 Base-Backbone interact. energy: -0.002 local terms energy: -157.298785 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -599.884300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.884300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.119655 (E_RNA) where: Base-Base interactions energy: -441.420 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.001 local terms energy: -158.698767 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -591.186941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.186941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.568796 (E_RNA) where: Base-Base interactions energy: -434.942 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.290 local terms energy: -156.517360 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -584.242623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.242623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.438108 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -159.338 Base-Backbone interact. energy: 0.102 local terms energy: -156.920435 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -49.696 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: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -581.840040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.840040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.467556 (E_RNA) where: Base-Base interactions energy: -423.403 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.314 local terms energy: -158.751269 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -586.508596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.508596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.365551 (E_RNA) where: Base-Base interactions energy: -415.039 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.004 local terms energy: -172.322537 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -524.996154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.996154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.752623 (E_RNA) where: Base-Base interactions energy: -389.740 where: short stacking energy: -147.446 Base-Backbone interact. energy: 2.915 local terms energy: -138.927861 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -556.064864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.064864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.559768 (E_RNA) where: Base-Base interactions energy: -413.380 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.000 local terms energy: -143.178869 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.738 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: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -485.990159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.990159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.361885 (E_RNA) where: Base-Base interactions energy: -371.433 where: short stacking energy: -145.515 Base-Backbone interact. energy: 0.033 local terms energy: -116.962008 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -603.910926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.910926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.166031 (E_RNA) where: Base-Base interactions energy: -442.217 where: short stacking energy: -171.697 Base-Backbone interact. energy: -0.008 local terms energy: -161.941338 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -597.849959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.849959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.993007 (E_RNA) where: Base-Base interactions energy: -441.681 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.001 local terms energy: -156.311067 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -591.400345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.400345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.589007 (E_RNA) where: Base-Base interactions energy: -437.581 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.000 local terms energy: -154.007816 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -47.938 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: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -595.650642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.650642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.672130 (E_RNA) where: Base-Base interactions energy: -431.069 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.019 local terms energy: -164.583672 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -577.803385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.803385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.238396 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.010 local terms energy: -154.689269 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -582.078359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.078359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.344906 (E_RNA) where: Base-Base interactions energy: -422.477 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.001 local terms energy: -159.866977 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -578.745562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.745562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.063392 (E_RNA) where: Base-Base interactions energy: -425.420 where: short stacking energy: -164.518 Base-Backbone interact. energy: 0.089 local terms energy: -153.732057 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -570.750902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.750902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.201927 (E_RNA) where: Base-Base interactions energy: -423.302 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.001 local terms energy: -147.898245 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -520.775131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.775131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.602735 (E_RNA) where: Base-Base interactions energy: -384.806 where: short stacking energy: -147.804 Base-Backbone interact. energy: -1.373 local terms energy: -135.423711 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -41.927 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: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -490.416307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.416307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.074400 (E_RNA) where: Base-Base interactions energy: -370.424 where: short stacking energy: -138.698 Base-Backbone interact. energy: -0.717 local terms energy: -119.933157 where: bonds (distance) C4'-P energy: -7.512 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -37.850 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: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -611.042513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.042513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.088267 (E_RNA) where: Base-Base interactions energy: -438.244 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.239 local terms energy: -172.605580 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -50.347 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: 338 Temperature: 0.950000 Total energy: -596.471400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.471400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.491532 (E_RNA) where: Base-Base interactions energy: -437.786 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.012 local terms energy: -160.464245 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -598.981706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.981706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.262336 (E_RNA) where: Base-Base interactions energy: -446.605 where: short stacking energy: -173.581 Base-Backbone interact. energy: -0.002 local terms energy: -152.867912 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -579.030882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.030882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.306151 (E_RNA) where: Base-Base interactions energy: -428.281 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.003 local terms energy: -151.022701 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -45.245 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: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -585.736362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.736362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.001108 (E_RNA) where: Base-Base interactions energy: -431.299 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.158 local terms energy: -156.289818 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -565.987857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.987857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.588124 (E_RNA) where: Base-Base interactions energy: -417.242 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.002 local terms energy: -150.466159 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -564.927737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.927737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.608292 (E_RNA) where: Base-Base interactions energy: -414.267 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.240 local terms energy: -152.950016 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -556.746625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.746625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.980127 (E_RNA) where: Base-Base interactions energy: -418.214 where: short stacking energy: -155.775 Base-Backbone interact. energy: -0.009 local terms energy: -138.757484 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -496.272609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.272609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.949359 (E_RNA) where: Base-Base interactions energy: -373.435 where: short stacking energy: -136.514 Base-Backbone interact. energy: -1.227 local terms energy: -126.287557 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -496.193391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.193391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.252266 (E_RNA) where: Base-Base interactions energy: -364.669 where: short stacking energy: -136.466 Base-Backbone interact. energy: 1.554 local terms energy: -135.137679 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -614.085721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.085721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.175748 (E_RNA) where: Base-Base interactions energy: -453.874 where: short stacking energy: -173.288 Base-Backbone interact. energy: -0.000 local terms energy: -160.300886 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -49.568 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: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -593.527337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.527337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.701633 (E_RNA) where: Base-Base interactions energy: -434.177 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.007 local terms energy: -159.518092 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -599.573635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.573635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.813104 (E_RNA) where: Base-Base interactions energy: -441.039 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.001 local terms energy: -158.772650 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -48.761 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: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -597.610374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.610374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.177880 (E_RNA) where: Base-Base interactions energy: -435.663 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.000 local terms energy: -163.635760 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -579.813825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.813825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.462549 (E_RNA) where: Base-Base interactions energy: -429.237 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.001 local terms energy: -151.224859 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -580.013014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.013014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.346024 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.003 local terms energy: -156.297879 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -579.712708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.712708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.194779 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.303 local terms energy: -158.662363 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -552.949852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.949852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.926720 (E_RNA) where: Base-Base interactions energy: -409.443 where: short stacking energy: -158.156 Base-Backbone interact. energy: -0.092 local terms energy: -144.391996 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -45.855 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: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -505.855225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.855225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.046621 (E_RNA) where: Base-Base interactions energy: -378.714 where: short stacking energy: -138.945 Base-Backbone interact. energy: 1.100 local terms energy: -128.433146 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -38.236 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: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -492.037692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.037692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.693586 (E_RNA) where: Base-Base interactions energy: -366.337 where: short stacking energy: -133.882 Base-Backbone interact. energy: 3.067 local terms energy: -129.423431 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -597.587720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.587720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.800507 (E_RNA) where: Base-Base interactions energy: -448.264 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.004 local terms energy: -149.532482 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -50.051 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: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -596.009898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.009898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.142316 (E_RNA) where: Base-Base interactions energy: -440.814 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.005 local terms energy: -155.323060 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -598.080540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.080540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.223211 (E_RNA) where: Base-Base interactions energy: -437.175 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.008 local terms energy: -161.040488 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -587.156808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.156808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.853365 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.001 local terms energy: -156.353576 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -50.432 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: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -591.133493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.133493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.343798 (E_RNA) where: Base-Base interactions energy: -433.663 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.002 local terms energy: -158.298708 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -576.283592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.283592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.385203 (E_RNA) where: Base-Base interactions energy: -421.343 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.000 local terms energy: -155.041661 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -569.450600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.450600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.779043 (E_RNA) where: Base-Base interactions energy: -424.766 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.123 local terms energy: -144.890505 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -52.185 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: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -554.859343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.859343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.433508 (E_RNA) where: Base-Base interactions energy: -412.984 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.006 local terms energy: -142.443553 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -48.841 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: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -502.919551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.919551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.015503 (E_RNA) where: Base-Base interactions energy: -373.776 where: short stacking energy: -136.671 Base-Backbone interact. energy: 0.142 local terms energy: -130.381409 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -482.673993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.673993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.186930 (E_RNA) where: Base-Base interactions energy: -371.258 where: short stacking energy: -134.238 Base-Backbone interact. energy: 1.310 local terms energy: -115.238181 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -602.848567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.848567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.972579 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.002 local terms energy: -162.160694 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -608.604533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.604533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.621924 (E_RNA) where: Base-Base interactions energy: -447.646 where: short stacking energy: -166.932 Base-Backbone interact. energy: -0.034 local terms energy: -160.941372 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -587.602895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.602895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.726656 (E_RNA) where: Base-Base interactions energy: -439.712 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.005 local terms energy: -148.009814 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -50.812 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: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -586.107975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.107975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.314276 (E_RNA) where: Base-Base interactions energy: -437.104 where: short stacking energy: -169.722 Base-Backbone interact. energy: -0.280 local terms energy: -148.930824 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -49.519 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: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -588.934893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.934893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.521636 (E_RNA) where: Base-Base interactions energy: -432.873 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.001 local terms energy: -156.647469 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -49.599 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: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -586.673376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.673376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.974106 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.002 local terms energy: -159.475194 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -48.492 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: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -567.008187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.008187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.378803 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.002 local terms energy: -149.952932 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -48.927 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: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -552.435193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.435193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.059702 (E_RNA) where: Base-Base interactions energy: -399.870 where: short stacking energy: -154.212 Base-Backbone interact. energy: -0.045 local terms energy: -153.145120 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -45.904 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: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -507.946721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.946721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.699723 (E_RNA) where: Base-Base interactions energy: -378.110 where: short stacking energy: -138.790 Base-Backbone interact. energy: 1.397 local terms energy: -132.986840 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -493.767402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.767402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.073993 (E_RNA) where: Base-Base interactions energy: -372.411 where: short stacking energy: -142.591 Base-Backbone interact. energy: 0.158 local terms energy: -122.820898 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -37.984 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: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -612.890757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.890757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.986771 (E_RNA) where: Base-Base interactions energy: -446.229 where: short stacking energy: -168.986 Base-Backbone interact. energy: -0.004 local terms energy: -166.753943 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -600.655471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.655471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.834243 (E_RNA) where: Base-Base interactions energy: -437.032 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.000 local terms energy: -163.802425 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -583.992431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.992431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.540768 (E_RNA) where: Base-Base interactions energy: -434.927 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.042 local terms energy: -149.571927 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -590.996094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.996094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.073231 (E_RNA) where: Base-Base interactions energy: -435.416 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.001 local terms energy: -155.656180 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -47.815 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: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -578.880955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.880955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.167003 (E_RNA) where: Base-Base interactions energy: -427.533 where: short stacking energy: -172.081 Base-Backbone interact. energy: 0.522 local terms energy: -152.156057 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -581.298182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.298182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.803348 (E_RNA) where: Base-Base interactions energy: -424.721 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.041 local terms energy: -157.041343 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -47.043 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: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -564.021713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.021713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.247810 (E_RNA) where: Base-Base interactions energy: -417.923 where: short stacking energy: -152.388 Base-Backbone interact. energy: -0.042 local terms energy: -146.282907 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -49.719 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: 342 Temperature: 1.250000 Total energy: -551.104601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.104601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.233146 (E_RNA) where: Base-Base interactions energy: -408.332 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.003 local terms energy: -142.897617 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -501.901731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.901731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.953435 (E_RNA) where: Base-Base interactions energy: -375.513 where: short stacking energy: -143.181 Base-Backbone interact. energy: -0.849 local terms energy: -126.591509 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -471.069710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.069710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.586232 (E_RNA) where: Base-Base interactions energy: -343.025 where: short stacking energy: -127.648 Base-Backbone interact. energy: 2.279 local terms energy: -135.644421 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -610.326720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.326720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.539896 (E_RNA) where: Base-Base interactions energy: -448.128 where: short stacking energy: -175.025 Base-Backbone interact. energy: 0.323 local terms energy: -162.734751 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -50.293 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: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -600.623750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.623750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.864782 (E_RNA) where: Base-Base interactions energy: -435.158 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.004 local terms energy: -165.703002 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -593.313599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.313599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.505167 (E_RNA) where: Base-Base interactions energy: -439.945 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.001 local terms energy: -153.558412 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -594.370639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.370639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.550173 (E_RNA) where: Base-Base interactions energy: -435.898 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.001 local terms energy: -158.651570 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -580.199898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.199898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.323919 (E_RNA) where: Base-Base interactions energy: -423.043 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.001 local terms energy: -157.385460 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.124 (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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -571.872623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.872623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.430975 (E_RNA) where: Base-Base interactions energy: -426.291 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.001 local terms energy: -146.139242 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -578.174125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.174125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358442 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.001 local terms energy: -151.336037 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -49.310 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: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -558.646878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.646878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.764450 (E_RNA) where: Base-Base interactions energy: -427.251 where: short stacking energy: -166.136 Base-Backbone interact. energy: -0.001 local terms energy: -131.512645 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -493.701660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.701660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.221914 (E_RNA) where: Base-Base interactions energy: -359.051 where: short stacking energy: -132.340 Base-Backbone interact. energy: 2.440 local terms energy: -138.611047 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -467.883543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.883543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.904266 (E_RNA) where: Base-Base interactions energy: -354.334 where: short stacking energy: -135.353 Base-Backbone interact. energy: -0.411 local terms energy: -128.158852 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 15.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -602.273842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.273842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.436410 (E_RNA) where: Base-Base interactions energy: -442.762 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.003 local terms energy: -159.671886 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -596.931270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.931270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.128601 (E_RNA) where: Base-Base interactions energy: -436.891 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.007 local terms energy: -160.230930 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -596.876791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.876791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.033459 (E_RNA) where: Base-Base interactions energy: -431.369 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.003 local terms energy: -165.661091 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -586.747464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.747464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.054293 (E_RNA) where: Base-Base interactions energy: -428.895 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.000 local terms energy: -158.159066 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -580.974345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.974345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.073312 (E_RNA) where: Base-Base interactions energy: -424.638 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.414 local terms energy: -156.021621 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -572.668105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.668105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.248027 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.211 local terms energy: -155.895950 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -585.882898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.882898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.402251 (E_RNA) where: Base-Base interactions energy: -424.614 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.001 local terms energy: -161.787496 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -50.159 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: 344 Temperature: 1.250000 Total energy: -563.053821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.053821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.346503 (E_RNA) where: Base-Base interactions energy: -416.710 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.015 local terms energy: -146.622286 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -48.531 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: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -504.601541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.601541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.110306 (E_RNA) where: Base-Base interactions energy: -377.807 where: short stacking energy: -127.398 Base-Backbone interact. energy: -1.273 local terms energy: -126.030504 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -442.690255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.690255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.407900 (E_RNA) where: Base-Base interactions energy: -328.464 where: short stacking energy: -120.440 Base-Backbone interact. energy: 0.737 local terms energy: -125.680327 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 10.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -595.432787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.432787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.490682 (E_RNA) where: Base-Base interactions energy: -446.735 where: short stacking energy: -172.719 Base-Backbone interact. energy: -0.049 local terms energy: -148.706066 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -49.043 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: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -609.134174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.134174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.476962 (E_RNA) where: Base-Base interactions energy: -441.911 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.005 local terms energy: -167.561115 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -600.826076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.826076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.967809 (E_RNA) where: Base-Base interactions energy: -445.607 where: short stacking energy: -172.450 Base-Backbone interact. energy: -0.001 local terms energy: -155.672257 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -582.821375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.821375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.992909 (E_RNA) where: Base-Base interactions energy: -428.743 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.003 local terms energy: -154.247059 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -583.256714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.256714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.433249 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.001 local terms energy: -158.425571 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -584.001246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.001246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.714075 (E_RNA) where: Base-Base interactions energy: -427.479 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.001 local terms energy: -157.233767 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -559.612822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.612822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.995726 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.305 local terms energy: -138.750175 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -576.014864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.014864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.206236 (E_RNA) where: Base-Base interactions energy: -432.939 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.001 local terms energy: -143.266538 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -49.035 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: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -500.836809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.836809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.753401 (E_RNA) where: Base-Base interactions energy: -370.742 where: short stacking energy: -138.752 Base-Backbone interact. energy: 0.334 local terms energy: -136.345437 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -457.048611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.048611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.386472 (E_RNA) where: Base-Base interactions energy: -339.604 where: short stacking energy: -126.029 Base-Backbone interact. energy: -0.141 local terms energy: -126.228160 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -615.880250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.880250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.997513 (E_RNA) where: Base-Base interactions energy: -447.343 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.004 local terms energy: -168.651234 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -579.845914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.845914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.935278 (E_RNA) where: Base-Base interactions energy: -436.902 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.003 local terms energy: -143.030857 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -49.248 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: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -594.009200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.009200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.422671 (E_RNA) where: Base-Base interactions energy: -433.343 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.001 local terms energy: -161.078620 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -587.232620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.232620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.462617 (E_RNA) where: Base-Base interactions energy: -431.299 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.001 local terms energy: -156.162580 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -593.095682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.095682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.314326 (E_RNA) where: Base-Base interactions energy: -436.361 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.001 local terms energy: -156.952534 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -586.863207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.863207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.157103 (E_RNA) where: Base-Base interactions energy: -438.008 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.006 local terms energy: -149.901609 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -570.505867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.505867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.725457 (E_RNA) where: Base-Base interactions energy: -416.100 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.001 local terms energy: -154.624354 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -559.735203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.735203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.049623 (E_RNA) where: Base-Base interactions energy: -420.735 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.002 local terms energy: -141.645863 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -502.683193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.683193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.630698 (E_RNA) where: Base-Base interactions energy: -373.730 where: short stacking energy: -141.740 Base-Backbone interact. energy: 0.096 local terms energy: -129.996739 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -462.552135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.552135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.538354 (E_RNA) where: Base-Base interactions energy: -344.546 where: short stacking energy: -135.942 Base-Backbone interact. energy: 0.099 local terms energy: -126.092031 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 7.986 (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: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -616.422955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.422955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.584741 (E_RNA) where: Base-Base interactions energy: -448.692 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.001 local terms energy: -167.892494 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -604.545481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.545481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.821706 (E_RNA) where: Base-Base interactions energy: -438.970 where: short stacking energy: -169.995 Base-Backbone interact. energy: -0.001 local terms energy: -165.850945 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -50.564 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: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -581.801604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.801604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.165953 (E_RNA) where: Base-Base interactions energy: -442.012 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.365 local terms energy: -139.788997 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -597.373103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.373103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.701938 (E_RNA) where: Base-Base interactions energy: -440.056 where: short stacking energy: -174.096 Base-Backbone interact. energy: -0.003 local terms energy: -157.643111 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -589.613901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.613901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.913823 (E_RNA) where: Base-Base interactions energy: -434.957 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.001 local terms energy: -154.955718 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -575.737459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.737459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.307264 (E_RNA) where: Base-Base interactions energy: -426.720 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.003 local terms energy: -149.584336 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -574.928711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.928711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.116998 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -165.099 Base-Backbone interact. energy: -0.157 local terms energy: -150.527779 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -560.449179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.449179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.665113 (E_RNA) where: Base-Base interactions energy: -410.930 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.001 local terms energy: -149.734723 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -505.021862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.021862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.478696 (E_RNA) where: Base-Base interactions energy: -364.789 where: short stacking energy: -130.293 Base-Backbone interact. energy: 0.469 local terms energy: -141.158976 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -39.860 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: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -545.950916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.950916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.174358 (E_RNA) where: Base-Base interactions energy: -407.310 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.020 local terms energy: -138.843720 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -50.932 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: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -605.105806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.105806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.455342 (E_RNA) where: Base-Base interactions energy: -443.188 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.007 local terms energy: -162.259641 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -600.950933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.950933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.172808 (E_RNA) where: Base-Base interactions energy: -436.891 where: short stacking energy: -167.316 Base-Backbone interact. energy: -0.001 local terms energy: -164.281438 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -595.086935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.086935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.333241 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.000 local terms energy: -160.586942 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -584.063779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.063779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.209396 (E_RNA) where: Base-Base interactions energy: -430.994 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.000 local terms energy: -153.214607 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -47.498 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: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -588.425551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.425551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.740898 (E_RNA) where: Base-Base interactions energy: -425.929 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.002 local terms energy: -162.809849 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -52.568 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: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -579.366293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.366293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.741043 (E_RNA) where: Base-Base interactions energy: -429.825 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.000 local terms energy: -149.915606 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -561.838562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.838562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.140675 (E_RNA) where: Base-Base interactions energy: -410.742 where: short stacking energy: -153.538 Base-Backbone interact. energy: -0.157 local terms energy: -151.241713 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -48.898 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: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -565.888930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.888930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.198952 (E_RNA) where: Base-Base interactions energy: -409.524 where: short stacking energy: -154.752 Base-Backbone interact. energy: -0.001 local terms energy: -156.673279 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -46.976 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: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -562.681423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.681423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.292105 (E_RNA) where: Base-Base interactions energy: -419.495 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.001 local terms energy: -143.796321 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -47.144 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: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -482.502500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.502500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.249704 (E_RNA) where: Base-Base interactions energy: -374.383 where: short stacking energy: -130.658 Base-Backbone interact. energy: 1.405 local terms energy: -110.271625 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -38.024 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: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -603.658247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.658247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.914624 (E_RNA) where: Base-Base interactions energy: -442.482 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.239 local terms energy: -161.309196 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -611.767676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.767676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.806752 (E_RNA) where: Base-Base interactions energy: -444.699 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.001 local terms energy: -167.106966 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -587.382763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.382763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.615311 (E_RNA) where: Base-Base interactions energy: -437.869 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.003 local terms energy: -151.115920 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -600.872018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.872018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.086850 (E_RNA) where: Base-Base interactions energy: -443.215 where: short stacking energy: -171.478 Base-Backbone interact. energy: -0.125 local terms energy: -157.746874 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -50.976 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: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -583.292662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.292662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.437414 (E_RNA) where: Base-Base interactions energy: -436.545 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.155 local terms energy: -146.737266 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -48.796 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: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -562.770894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.770894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.701277 (E_RNA) where: Base-Base interactions energy: -426.306 where: short stacking energy: -167.865 Base-Backbone interact. energy: -0.036 local terms energy: -137.611002 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -576.954881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.954881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.128266 (E_RNA) where: Base-Base interactions energy: -424.128 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.004 local terms energy: -152.996960 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -49.164 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: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -562.114858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.114858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.389060 (E_RNA) where: Base-Base interactions energy: -422.932 where: short stacking energy: -159.548 Base-Backbone interact. energy: -0.002 local terms energy: -139.454778 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -573.114188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.114188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.210681 (E_RNA) where: Base-Base interactions energy: -428.869 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.002 local terms energy: -144.339749 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -47.210 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: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -492.791115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.791115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.864967 (E_RNA) where: Base-Base interactions energy: -363.376 where: short stacking energy: -130.179 Base-Backbone interact. energy: -0.433 local terms energy: -131.055917 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -607.612180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.612180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.781374 (E_RNA) where: Base-Base interactions energy: -453.387 where: short stacking energy: -173.566 Base-Backbone interact. energy: -0.012 local terms energy: -154.381801 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.861 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: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -600.870009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.870009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.235075 (E_RNA) where: Base-Base interactions energy: -435.673 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.001 local terms energy: -165.561180 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -49.209 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: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -588.040875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.040875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.121104 (E_RNA) where: Base-Base interactions energy: -438.187 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.001 local terms energy: -150.828554 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -591.493052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.493052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.793850 (E_RNA) where: Base-Base interactions energy: -439.522 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.001 local terms energy: -152.270036 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -50.613 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: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -588.924687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.924687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.057550 (E_RNA) where: Base-Base interactions energy: -425.380 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.006 local terms energy: -163.672106 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -52.593 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: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -571.281624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.281624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.585799 (E_RNA) where: Base-Base interactions energy: -437.171 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.008 local terms energy: -134.406836 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -45.784 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: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -590.669927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.669927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.974294 (E_RNA) where: Base-Base interactions energy: -434.576 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.007 local terms energy: -156.392187 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -561.146230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.146230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.711390 (E_RNA) where: Base-Base interactions energy: -425.064 where: short stacking energy: -160.920 Base-Backbone interact. energy: 0.421 local terms energy: -137.068780 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -549.894834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.894834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.604225 (E_RNA) where: Base-Base interactions energy: -407.915 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.591 local terms energy: -142.097571 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -486.320032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.320032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.644716 (E_RNA) where: Base-Base interactions energy: -374.953 where: short stacking energy: -142.093 Base-Backbone interact. energy: -0.764 local terms energy: -115.928234 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -616.031662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.031662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.222007 (E_RNA) where: Base-Base interactions energy: -447.448 where: short stacking energy: -175.463 Base-Backbone interact. energy: -0.239 local terms energy: -168.535189 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -608.929060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.929060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.133325 (E_RNA) where: Base-Base interactions energy: -452.661 where: short stacking energy: -178.009 Base-Backbone interact. energy: -0.002 local terms energy: -156.470255 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -50.455 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: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -592.819874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.819874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.088661 (E_RNA) where: Base-Base interactions energy: -434.594 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.001 local terms energy: -158.493186 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -49.878 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: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -594.614449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.614449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.935191 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.310 local terms energy: -161.891030 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -51.708 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: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -592.092714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.092714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.554016 (E_RNA) where: Base-Base interactions energy: -436.569 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.004 local terms energy: -155.981272 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -579.542677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.542677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.779599 (E_RNA) where: Base-Base interactions energy: -427.189 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.051 local terms energy: -152.539837 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -48.300 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: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -565.824897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.824897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.011537 (E_RNA) where: Base-Base interactions energy: -415.504 where: short stacking energy: -154.879 Base-Backbone interact. energy: -0.003 local terms energy: -150.504881 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -47.899 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: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -555.632887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.632887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.070784 (E_RNA) where: Base-Base interactions energy: -411.590 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.002 local terms energy: -144.478853 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -50.506 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: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -555.584867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.584867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.866652 (E_RNA) where: Base-Base interactions energy: -419.008 where: short stacking energy: -155.764 Base-Backbone interact. energy: -0.077 local terms energy: -136.781010 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -48.402 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: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -472.976415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.976415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.859369 (E_RNA) where: Base-Base interactions energy: -366.522 where: short stacking energy: -138.415 Base-Backbone interact. energy: 1.316 local terms energy: -108.652796 where: bonds (distance) C4'-P energy: -8.320 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -607.982913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.982913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.202249 (E_RNA) where: Base-Base interactions energy: -438.428 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.043 local terms energy: -169.731159 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -51.219 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: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -605.810497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.810497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.874727 (E_RNA) where: Base-Base interactions energy: -442.944 where: short stacking energy: -173.235 Base-Backbone interact. energy: -0.000 local terms energy: -162.930085 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -594.636081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.636081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.819407 (E_RNA) where: Base-Base interactions energy: -427.486 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.041 local terms energy: -167.292232 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -579.796681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.796681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.024676 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.293 local terms energy: -152.550018 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -586.150402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.150402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.572542 (E_RNA) where: Base-Base interactions energy: -430.762 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.159 local terms energy: -155.651104 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -48.730 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: 352 Temperature: 1.150000 Total energy: -576.041213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.041213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.227428 (E_RNA) where: Base-Base interactions energy: -426.438 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.002 local terms energy: -149.787616 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -48.482 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: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -572.901779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.901779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.030167 (E_RNA) where: Base-Base interactions energy: -438.911 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.085 local terms energy: -134.033240 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -47.026 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: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -557.154326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.154326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.434938 (E_RNA) where: Base-Base interactions energy: -421.313 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.002 local terms energy: -136.119515 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -479.389883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.389883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.293727 (E_RNA) where: Base-Base interactions energy: -371.161 where: short stacking energy: -141.145 Base-Backbone interact. energy: 0.488 local terms energy: -113.620558 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 4.904 (S_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: 352 Temperature: 1.350000 Total energy: -553.388131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.388131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.620896 (E_RNA) where: Base-Base interactions energy: -423.024 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.287 local terms energy: -130.309698 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -48.627 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: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -613.612123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.612123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.720164 (E_RNA) where: Base-Base interactions energy: -448.934 where: short stacking energy: -176.135 Base-Backbone interact. energy: -0.001 local terms energy: -164.785966 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -49.341 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: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -611.895837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.895837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.281478 (E_RNA) where: Base-Base interactions energy: -445.083 where: short stacking energy: -172.808 Base-Backbone interact. energy: -0.000 local terms energy: -167.198388 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -589.796487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.796487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.008325 (E_RNA) where: Base-Base interactions energy: -430.187 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.003 local terms energy: -159.817693 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -47.937 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: 353 Temperature: 1.050000 Total energy: -590.849374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.849374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.892475 (E_RNA) where: Base-Base interactions energy: -433.149 where: short stacking energy: -167.516 Base-Backbone interact. energy: -0.020 local terms energy: -157.723013 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -49.148 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: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -582.679031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.679031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.972868 (E_RNA) where: Base-Base interactions energy: -434.153 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.009 local terms energy: -148.811608 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -51.257 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: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -575.394585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.394585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.577027 (E_RNA) where: Base-Base interactions energy: -420.495 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.001 local terms energy: -155.080448 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -577.555566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.555566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.056456 (E_RNA) where: Base-Base interactions energy: -421.768 where: short stacking energy: -164.610 Base-Backbone interact. energy: 1.906 local terms energy: -158.194690 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -51.154 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: 353 Temperature: 1.250000 Total energy: -551.178191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.178191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.511943 (E_RNA) where: Base-Base interactions energy: -416.915 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.003 local terms energy: -134.832874 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -469.953901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.953901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.991800 (E_RNA) where: Base-Base interactions energy: -355.776 where: short stacking energy: -126.546 Base-Backbone interact. energy: -1.640 local terms energy: -115.575367 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -532.280812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.280812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.840899 (E_RNA) where: Base-Base interactions energy: -392.063 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.001 local terms energy: -143.073924 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -612.197035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.197035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.451947 (E_RNA) where: Base-Base interactions energy: -444.573 where: short stacking energy: -174.672 Base-Backbone interact. energy: -0.290 local terms energy: -167.588979 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -609.855130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.855130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.904910 (E_RNA) where: Base-Base interactions energy: -441.285 where: short stacking energy: -173.985 Base-Backbone interact. energy: -0.003 local terms energy: -168.616701 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -51.950 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: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -594.811805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.811805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.443638 (E_RNA) where: Base-Base interactions energy: -441.091 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.126 local terms energy: -154.226232 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -584.266928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.266928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.407412 (E_RNA) where: Base-Base interactions energy: -434.916 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.001 local terms energy: -149.798977 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -584.307960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.307960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.801852 (E_RNA) where: Base-Base interactions energy: -425.853 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.001 local terms energy: -158.947483 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -49.466 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: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -579.365998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.365998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.906322 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.001 local terms energy: -150.378006 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -46.830 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: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -580.961853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.961853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.077448 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.004 local terms energy: -150.884755 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -51.946 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: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -548.419813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.419813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.731180 (E_RNA) where: Base-Base interactions energy: -410.994 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.001 local terms energy: -137.735808 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -47.643 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: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -535.535643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.535643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.843162 (E_RNA) where: Base-Base interactions energy: -411.706 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.018 local terms energy: -125.477597 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -483.182063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.182063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.163911 (E_RNA) where: Base-Base interactions energy: -357.537 where: short stacking energy: -126.556 Base-Backbone interact. energy: -0.593 local terms energy: -127.033127 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -609.797555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.797555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.020667 (E_RNA) where: Base-Base interactions energy: -444.075 where: short stacking energy: -174.273 Base-Backbone interact. energy: -0.003 local terms energy: -165.942285 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -52.148 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: 355 Temperature: 0.950000 Total energy: -602.278713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.278713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.565331 (E_RNA) where: Base-Base interactions energy: -445.396 where: short stacking energy: -175.226 Base-Backbone interact. energy: -0.005 local terms energy: -157.164626 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -52.168 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: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -599.972320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.972320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.053574 (E_RNA) where: Base-Base interactions energy: -444.475 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.041 local terms energy: -155.537624 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -591.755752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.755752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.221334 (E_RNA) where: Base-Base interactions energy: -431.526 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.004 local terms energy: -160.691131 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -578.616192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.616192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.202032 (E_RNA) where: Base-Base interactions energy: -427.278 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.587 local terms energy: -152.166303 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -582.229348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.229348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.542000 (E_RNA) where: Base-Base interactions energy: -430.327 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.001 local terms energy: -152.213994 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -50.832 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: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -578.977964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.977964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.217621 (E_RNA) where: Base-Base interactions energy: -420.732 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.293 local terms energy: -158.192924 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -46.913 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: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -557.145595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.145595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.587486 (E_RNA) where: Base-Base interactions energy: -419.769 where: short stacking energy: -153.965 Base-Backbone interact. energy: -0.002 local terms energy: -137.815859 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -541.666810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.666810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.371464 (E_RNA) where: Base-Base interactions energy: -405.554 where: short stacking energy: -151.973 Base-Backbone interact. energy: -0.043 local terms energy: -142.442921 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.668 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -481.802723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.802723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.442325 (E_RNA) where: Base-Base interactions energy: -363.566 where: short stacking energy: -135.880 Base-Backbone interact. energy: 3.949 local terms energy: -122.825232 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -40.286 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: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -611.417270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.417270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.614242 (E_RNA) where: Base-Base interactions energy: -451.251 where: short stacking energy: -173.019 Base-Backbone interact. energy: -0.002 local terms energy: -160.361636 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.995 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: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -611.729179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.729179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.742835 (E_RNA) where: Base-Base interactions energy: -446.147 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.001 local terms energy: -165.594451 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.848 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: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -604.367235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.367235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.593828 (E_RNA) where: Base-Base interactions energy: -442.925 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.041 local terms energy: -161.627917 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.250 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: 356 Temperature: 1.050000 Total energy: -595.844159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.844159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.955729 (E_RNA) where: Base-Base interactions energy: -443.403 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.041 local terms energy: -152.667203 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -590.368463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.368463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.538955 (E_RNA) where: Base-Base interactions energy: -432.535 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.001 local terms energy: -158.013682 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -572.300117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.300117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.557405 (E_RNA) where: Base-Base interactions energy: -429.113 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.005 local terms energy: -143.561228 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -580.051836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.051836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.634776 (E_RNA) where: Base-Base interactions energy: -422.349 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.001 local terms energy: -158.284934 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -50.330 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: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -573.137080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.137080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.340884 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.004 local terms energy: -154.078903 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -542.966682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.966682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.412461 (E_RNA) where: Base-Base interactions energy: -420.290 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.006 local terms energy: -123.116453 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -49.079 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: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -486.162131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.162131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.101340 (E_RNA) where: Base-Base interactions energy: -361.054 where: short stacking energy: -133.605 Base-Backbone interact. energy: -0.728 local terms energy: -125.319785 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -603.374078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.374078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.552518 (E_RNA) where: Base-Base interactions energy: -435.711 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.001 local terms energy: -167.840566 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -48.857 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: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -605.438319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.438319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.480967 (E_RNA) where: Base-Base interactions energy: -442.980 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.043 local terms energy: -165.281335 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.824 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -596.545455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.545455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.566255 (E_RNA) where: Base-Base interactions energy: -443.422 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.042 local terms energy: -153.102657 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -596.352519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.352519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.616823 (E_RNA) where: Base-Base interactions energy: -439.764 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.000 local terms energy: -156.852581 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -51.170 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: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -588.169520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.169520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.550991 (E_RNA) where: Base-Base interactions energy: -434.166 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.001 local terms energy: -154.828636 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -585.714058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.714058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.984374 (E_RNA) where: Base-Base interactions energy: -428.644 where: short stacking energy: -165.867 Base-Backbone interact. energy: 0.114 local terms energy: -157.453701 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -50.927 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: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -559.040616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.040616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.440900 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.002 local terms energy: -138.308534 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -564.968292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.968292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.508088 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.002 local terms energy: -143.851393 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -49.536 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: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -553.765592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.765592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.093389 (E_RNA) where: Base-Base interactions energy: -412.923 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.130 local terms energy: -141.588078 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -486.035562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.035562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.617458 (E_RNA) where: Base-Base interactions energy: -354.713 where: short stacking energy: -140.242 Base-Backbone interact. energy: -0.706 local terms energy: -140.198298 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 9.582 (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: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -612.044284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.044284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.214667 (E_RNA) where: Base-Base interactions energy: -443.510 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.001 local terms energy: -168.703009 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -51.533 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: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -601.651641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.651641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.925996 (E_RNA) where: Base-Base interactions energy: -443.056 where: short stacking energy: -170.485 Base-Backbone interact. energy: -0.043 local terms energy: -159.299284 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -597.046206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.046206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.312377 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.096 local terms energy: -162.967164 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -594.933136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.933136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.164087 (E_RNA) where: Base-Base interactions energy: -440.780 where: short stacking energy: -171.685 Base-Backbone interact. energy: -0.001 local terms energy: -154.383491 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.821 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: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -576.441309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.441309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.529448 (E_RNA) where: Base-Base interactions energy: -419.088 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.002 local terms energy: -157.439632 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -575.177871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.177871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.495175 (E_RNA) where: Base-Base interactions energy: -428.815 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.004 local terms energy: -146.676170 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -49.472 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: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -566.066824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.066824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.451429 (E_RNA) where: Base-Base interactions energy: -420.177 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.000 local terms energy: -146.274206 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -47.687 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: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -572.962729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.962729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.273656 (E_RNA) where: Base-Base interactions energy: -416.922 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.005 local terms energy: -156.513343 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -555.491310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.491310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.641234 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.001 local terms energy: -132.802073 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -470.961517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.961517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.824170 (E_RNA) where: Base-Base interactions energy: -358.535 where: short stacking energy: -135.856 Base-Backbone interact. energy: -1.042 local terms energy: -118.247433 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -613.845436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.845436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.005280 (E_RNA) where: Base-Base interactions energy: -443.168 where: short stacking energy: -171.149 Base-Backbone interact. energy: -0.001 local terms energy: -170.836880 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -613.605065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.605065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.968303 (E_RNA) where: Base-Base interactions energy: -447.204 where: short stacking energy: -173.121 Base-Backbone interact. energy: -0.002 local terms energy: -166.762903 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -592.862213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.862213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.085500 (E_RNA) where: Base-Base interactions energy: -438.357 where: short stacking energy: -169.693 Base-Backbone interact. energy: -0.009 local terms energy: -154.718857 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -50.418 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: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -605.573776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.573776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.760173 (E_RNA) where: Base-Base interactions energy: -446.890 where: short stacking energy: -175.645 Base-Backbone interact. energy: -0.001 local terms energy: -158.868321 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -50.347 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: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -581.874999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.874999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.055959 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.004 local terms energy: -156.337781 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -49.761 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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -583.152343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.152343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.344645 (E_RNA) where: Base-Base interactions energy: -436.811 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.003 local terms energy: -146.531214 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -48.466 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: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -580.972612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.972612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.208321 (E_RNA) where: Base-Base interactions energy: -422.226 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.000 local terms energy: -158.981996 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -556.810635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.810635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.109708 (E_RNA) where: Base-Base interactions energy: -421.690 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.020 local terms energy: -135.457556 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -566.423867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.423867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.952347 (E_RNA) where: Base-Base interactions energy: -415.337 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.144 local terms energy: -151.950440 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.528 (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: 359 Temperature: 1.350000 Total energy: -479.033208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.033208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.796981 (E_RNA) where: Base-Base interactions energy: -362.148 where: short stacking energy: -133.209 Base-Backbone interact. energy: 0.109 local terms energy: -118.758050 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -36.848 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: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -614.369820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.369820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.626368 (E_RNA) where: Base-Base interactions energy: -448.456 where: short stacking energy: -176.824 Base-Backbone interact. energy: -0.057 local terms energy: -166.114006 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -609.582928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.582928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.662487 (E_RNA) where: Base-Base interactions energy: -446.574 where: short stacking energy: -172.483 Base-Backbone interact. energy: -0.002 local terms energy: -163.086335 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -605.325367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.325367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.607108 (E_RNA) where: Base-Base interactions energy: -439.334 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.002 local terms energy: -166.271173 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.911 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: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -589.869003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.869003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.961663 (E_RNA) where: Base-Base interactions energy: -430.523 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.001 local terms energy: -159.438467 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -52.517 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: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -586.833441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.833441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.116285 (E_RNA) where: Base-Base interactions energy: -441.146 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.013 local terms energy: -145.958006 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -49.849 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: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -582.325368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.325368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.544899 (E_RNA) where: Base-Base interactions energy: -429.007 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.001 local terms energy: -153.536625 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -47.756 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: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -558.112913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.112913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.439487 (E_RNA) where: Base-Base interactions energy: -416.793 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.001 local terms energy: -143.913348 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -588.065122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.065122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.550781 (E_RNA) where: Base-Base interactions energy: -436.214 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.000 local terms energy: -152.336160 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -562.724130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.724130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.840505 (E_RNA) where: Base-Base interactions energy: -423.069 where: short stacking energy: -162.751 Base-Backbone interact. energy: 1.285 local terms energy: -141.055769 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -48.781 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: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -498.405433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.405433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.719166 (E_RNA) where: Base-Base interactions energy: -375.104 where: short stacking energy: -141.016 Base-Backbone interact. energy: 2.875 local terms energy: -127.490041 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -607.641850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.641850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.744401 (E_RNA) where: Base-Base interactions energy: -435.267 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.001 local terms energy: -172.476330 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -50.984 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: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -602.353716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.353716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.529403 (E_RNA) where: Base-Base interactions energy: -441.099 where: short stacking energy: -174.060 Base-Backbone interact. energy: -0.000 local terms energy: -161.430163 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -599.406958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.406958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.775833 (E_RNA) where: Base-Base interactions energy: -439.679 where: short stacking energy: -167.586 Base-Backbone interact. energy: -0.002 local terms energy: -160.094788 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -594.930100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.930100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.220247 (E_RNA) where: Base-Base interactions energy: -438.860 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.003 local terms energy: -156.357342 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -49.438 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: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -595.813203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.813203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.312528 (E_RNA) where: Base-Base interactions energy: -433.925 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.282 local terms energy: -162.105904 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -574.291004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.291004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.511034 (E_RNA) where: Base-Base interactions energy: -428.429 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.001 local terms energy: -148.669841 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.588 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -582.348930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.348930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.891740 (E_RNA) where: Base-Base interactions energy: -427.921 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.544 local terms energy: -154.427073 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -559.375664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.375664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.756888 (E_RNA) where: Base-Base interactions energy: -417.373 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.004 local terms energy: -142.380073 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -46.855 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: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -564.147907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.147907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.248109 (E_RNA) where: Base-Base interactions energy: -421.893 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.003 local terms energy: -142.351540 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -49.060 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: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -492.481511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.481511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.443581 (E_RNA) where: Base-Base interactions energy: -375.296 where: short stacking energy: -139.916 Base-Backbone interact. energy: -0.827 local terms energy: -117.320583 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -615.575691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.575691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.637582 (E_RNA) where: Base-Base interactions energy: -448.174 where: short stacking energy: -175.417 Base-Backbone interact. energy: -0.004 local terms energy: -167.954905 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -610.649538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.649538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.951489 (E_RNA) where: Base-Base interactions energy: -446.617 where: short stacking energy: -174.912 Base-Backbone interact. energy: -0.005 local terms energy: -164.329824 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -599.862422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.862422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.909834 (E_RNA) where: Base-Base interactions energy: -439.867 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.001 local terms energy: -161.202291 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -592.179616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.179616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.395766 (E_RNA) where: Base-Base interactions energy: -435.112 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.003 local terms energy: -157.281375 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -584.339583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.339583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.801857 (E_RNA) where: Base-Base interactions energy: -434.146 where: short stacking energy: -169.000 Base-Backbone interact. energy: -0.004 local terms energy: -150.651569 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -580.130300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.130300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.257077 (E_RNA) where: Base-Base interactions energy: -436.602 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.041 local terms energy: -143.613596 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -49.105 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: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -569.136416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.136416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.360175 (E_RNA) where: Base-Base interactions energy: -419.721 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.009 local terms energy: -149.630544 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -50.512 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: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -560.323218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.323218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.539179 (E_RNA) where: Base-Base interactions energy: -408.958 where: short stacking energy: -151.187 Base-Backbone interact. energy: 0.351 local terms energy: -151.932383 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -562.660018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.660018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.294729 (E_RNA) where: Base-Base interactions energy: -409.986 where: short stacking energy: -156.437 Base-Backbone interact. energy: -0.000 local terms energy: -153.307841 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -492.599534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.599534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.036712 (E_RNA) where: Base-Base interactions energy: -367.159 where: short stacking energy: -136.484 Base-Backbone interact. energy: -0.356 local terms energy: -126.521739 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -614.198823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.198823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.352636 (E_RNA) where: Base-Base interactions energy: -450.482 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.003 local terms energy: -163.921329 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -598.491185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.491185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.800200 (E_RNA) where: Base-Base interactions energy: -447.519 where: short stacking energy: -174.533 Base-Backbone interact. energy: -0.001 local terms energy: -151.280272 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -595.616393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.616393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.694261 (E_RNA) where: Base-Base interactions energy: -442.214 where: short stacking energy: -171.848 Base-Backbone interact. energy: 0.120 local terms energy: -153.599311 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -49.689 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: 363 Temperature: 1.050000 Total energy: -603.681460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.681460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.706830 (E_RNA) where: Base-Base interactions energy: -439.742 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.005 local terms energy: -163.959935 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -586.353957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.353957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.405557 (E_RNA) where: Base-Base interactions energy: -424.905 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.004 local terms energy: -161.496987 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -51.232 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: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -582.573833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.573833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.756785 (E_RNA) where: Base-Base interactions energy: -429.960 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.002 local terms energy: -152.871581 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -577.571043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.571043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.954764 (E_RNA) where: Base-Base interactions energy: -431.178 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.001 local terms energy: -148.114880 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -550.665129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.665129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.881499 (E_RNA) where: Base-Base interactions energy: -413.930 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.001 local terms energy: -136.950505 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -545.058463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.058463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.500379 (E_RNA) where: Base-Base interactions energy: -416.984 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.047 local terms energy: -128.470221 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -46.756 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: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -496.629984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.629984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.308505 (E_RNA) where: Base-Base interactions energy: -374.854 where: short stacking energy: -141.593 Base-Backbone interact. energy: -0.398 local terms energy: -123.056232 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -612.072862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.072862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.240690 (E_RNA) where: Base-Base interactions energy: -443.094 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.002 local terms energy: -169.340437 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -601.801626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.801626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.029187 (E_RNA) where: Base-Base interactions energy: -441.750 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.008 local terms energy: -160.280602 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -602.353866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.353866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.423490 (E_RNA) where: Base-Base interactions energy: -443.675 where: short stacking energy: -174.383 Base-Backbone interact. energy: -0.003 local terms energy: -158.745969 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -604.522762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.522762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.588553 (E_RNA) where: Base-Base interactions energy: -444.139 where: short stacking energy: -169.602 Base-Backbone interact. energy: 0.087 local terms energy: -160.536643 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -48.710 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: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -583.406741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.406741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.560770 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.001 local terms energy: -155.344843 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -46.611 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: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -580.851885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.851885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.123686 (E_RNA) where: Base-Base interactions energy: -420.997 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.001 local terms energy: -160.125425 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -571.231211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.231211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.612436 (E_RNA) where: Base-Base interactions energy: -428.056 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.042 local terms energy: -143.514845 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -564.407229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.407229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.722986 (E_RNA) where: Base-Base interactions energy: -424.194 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.004 local terms energy: -140.525164 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -48.118 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: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -496.430699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.430699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.013560 (E_RNA) where: Base-Base interactions energy: -379.797 where: short stacking energy: -140.490 Base-Backbone interact. energy: 0.118 local terms energy: -117.334183 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -37.048 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: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -554.233581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.233581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.983275 (E_RNA) where: Base-Base interactions energy: -406.657 where: short stacking energy: -152.468 Base-Backbone interact. energy: -0.001 local terms energy: -148.325015 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -49.707 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: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -606.377649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.377649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.895498 (E_RNA) where: Base-Base interactions energy: -441.874 where: short stacking energy: -173.590 Base-Backbone interact. energy: -0.165 local terms energy: -164.856389 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -603.003064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.003064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.040356 (E_RNA) where: Base-Base interactions energy: -444.481 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.005 local terms energy: -158.554138 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -52.440 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: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -592.842078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.842078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.979327 (E_RNA) where: Base-Base interactions energy: -440.229 where: short stacking energy: -171.223 Base-Backbone interact. energy: -0.001 local terms energy: -154.152053 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -590.179129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.179129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.257196 (E_RNA) where: Base-Base interactions energy: -433.369 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.413 local terms energy: -156.474687 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -588.948262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.948262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.188066 (E_RNA) where: Base-Base interactions energy: -432.241 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.013 local terms energy: -156.933857 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -578.660386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.660386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.906556 (E_RNA) where: Base-Base interactions energy: -424.618 where: short stacking energy: -159.904 Base-Backbone interact. energy: 0.540 local terms energy: -154.828776 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -48.164 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: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -577.163259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.163259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.522133 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.001 local terms energy: -147.919499 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -47.961 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: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -546.651329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.651329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.244160 (E_RNA) where: Base-Base interactions energy: -402.762 where: short stacking energy: -148.033 Base-Backbone interact. energy: -0.032 local terms energy: -144.450138 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -46.489 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: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -516.265228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.265228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.825453 (E_RNA) where: Base-Base interactions energy: -373.100 where: short stacking energy: -136.340 Base-Backbone interact. energy: 0.968 local terms energy: -144.692900 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -37.516 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: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -545.416446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.416446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.858739 (E_RNA) where: Base-Base interactions energy: -394.516 where: short stacking energy: -140.568 Base-Backbone interact. energy: -0.000 local terms energy: -151.342486 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -47.311 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: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -608.183693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.183693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.462774 (E_RNA) where: Base-Base interactions energy: -434.395 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.574 local terms energy: -173.493352 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -51.166 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: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -599.613312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.613312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.121879 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.156 local terms energy: -175.489668 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -595.293315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.293315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.674038 (E_RNA) where: Base-Base interactions energy: -438.426 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.002 local terms energy: -157.245709 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -47.102 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: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -592.951101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.951101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.408447 (E_RNA) where: Base-Base interactions energy: -436.930 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.001 local terms energy: -158.414232 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -582.926706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.926706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.228874 (E_RNA) where: Base-Base interactions energy: -426.868 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.059 local terms energy: -156.302153 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -572.720545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.720545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.075768 (E_RNA) where: Base-Base interactions energy: -414.113 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.286 local terms energy: -158.676769 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -571.761377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.761377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.337410 (E_RNA) where: Base-Base interactions energy: -417.071 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.083 local terms energy: -155.449764 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -560.423812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.423812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.778623 (E_RNA) where: Base-Base interactions energy: -409.461 where: short stacking energy: -155.109 Base-Backbone interact. energy: 0.122 local terms energy: -151.439973 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.823 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: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -535.778882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.778882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.105788 (E_RNA) where: Base-Base interactions energy: -410.896 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.006 local terms energy: -125.204447 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -475.222441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.222441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.618365 (E_RNA) where: Base-Base interactions energy: -349.536 where: short stacking energy: -124.708 Base-Backbone interact. energy: -0.737 local terms energy: -126.345683 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -607.369480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.369480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.726159 (E_RNA) where: Base-Base interactions energy: -445.447 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.009 local terms energy: -162.332846 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -604.143386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.143386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.299705 (E_RNA) where: Base-Base interactions energy: -437.492 where: short stacking energy: -167.721 Base-Backbone interact. energy: -0.002 local terms energy: -166.806002 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -51.398 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: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -594.482819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.482819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.700495 (E_RNA) where: Base-Base interactions energy: -433.747 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.125 local terms energy: -160.828463 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -49.532 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: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -591.248482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.248482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.267341 (E_RNA) where: Base-Base interactions energy: -437.801 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.025 local terms energy: -154.511621 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -582.967198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.967198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.339242 (E_RNA) where: Base-Base interactions energy: -423.209 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.121 local terms energy: -160.009352 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -561.364889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.364889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.704139 (E_RNA) where: Base-Base interactions energy: -418.197 where: short stacking energy: -155.775 Base-Backbone interact. energy: -0.001 local terms energy: -143.506204 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -46.658 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: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -559.699418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.699418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.888972 (E_RNA) where: Base-Base interactions energy: -414.786 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.003 local terms energy: -145.100267 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -576.852540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.852540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.523967 (E_RNA) where: Base-Base interactions energy: -421.800 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.002 local terms energy: -155.721845 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -51.773 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: 367 Temperature: 1.300000 Total energy: -560.663483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.663483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.924727 (E_RNA) where: Base-Base interactions energy: -420.586 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.001 local terms energy: -140.337641 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -49.735 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: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -470.373059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.373059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.396366 (E_RNA) where: Base-Base interactions energy: -351.446 where: short stacking energy: -131.521 Base-Backbone interact. energy: -0.265 local terms energy: -124.685538 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -616.507806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.507806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.801081 (E_RNA) where: Base-Base interactions energy: -452.013 where: short stacking energy: -174.327 Base-Backbone interact. energy: -0.001 local terms energy: -165.604871 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -603.446919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.446919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.704320 (E_RNA) where: Base-Base interactions energy: -446.086 where: short stacking energy: -170.815 Base-Backbone interact. energy: -0.003 local terms energy: -157.649806 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.257 (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: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -603.499791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.499791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.789302 (E_RNA) where: Base-Base interactions energy: -445.731 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.001 local terms energy: -158.057523 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -48.925 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: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -586.562693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.562693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.135952 (E_RNA) where: Base-Base interactions energy: -430.883 where: short stacking energy: -173.320 Base-Backbone interact. energy: -0.001 local terms energy: -158.653286 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -572.880320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.880320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.328931 (E_RNA) where: Base-Base interactions energy: -428.008 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.004 local terms energy: -145.316240 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -44.776 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: 368 Temperature: 1.150000 Total energy: -571.913676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.913676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.067025 (E_RNA) where: Base-Base interactions energy: -421.399 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.012 local terms energy: -150.655774 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -49.014 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: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -572.452449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.452449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.794469 (E_RNA) where: Base-Base interactions energy: -415.056 where: short stacking energy: -154.144 Base-Backbone interact. energy: -0.001 local terms energy: -160.276765 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -550.691214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.691214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.984301 (E_RNA) where: Base-Base interactions energy: -417.980 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.414 local terms energy: -132.589985 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -46.433 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: 368 Temperature: 1.300000 Total energy: -546.030167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.030167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.643835 (E_RNA) where: Base-Base interactions energy: -405.768 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.142 local terms energy: -140.732988 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -477.795107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.795107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.595214 (E_RNA) where: Base-Base interactions energy: -344.658 where: short stacking energy: -123.958 Base-Backbone interact. energy: 1.087 local terms energy: -137.023805 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -612.891170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.891170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.942423 (E_RNA) where: Base-Base interactions energy: -445.985 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.003 local terms energy: -166.955157 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -52.386 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: 369 Temperature: 0.950000 Total energy: -597.090119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.090119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.315976 (E_RNA) where: Base-Base interactions energy: -437.794 where: short stacking energy: -170.428 Base-Backbone interact. energy: -0.239 local terms energy: -159.282660 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -51.049 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: 369 Temperature: 1.000000 Total energy: -601.062425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.062425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.220007 (E_RNA) where: Base-Base interactions energy: -443.002 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.001 local terms energy: -159.138715 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -591.965040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.965040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.158318 (E_RNA) where: Base-Base interactions energy: -436.796 where: short stacking energy: -168.464 Base-Backbone interact. energy: -0.002 local terms energy: -156.464523 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -582.731206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.731206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.312065 (E_RNA) where: Base-Base interactions energy: -427.853 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.002 local terms energy: -155.456744 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -576.672812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.672812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.389940 (E_RNA) where: Base-Base interactions energy: -422.465 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.001 local terms energy: -157.154890 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -567.419299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.419299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.927675 (E_RNA) where: Base-Base interactions energy: -430.868 where: short stacking energy: -163.321 Base-Backbone interact. energy: 1.794 local terms energy: -138.853310 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -561.240253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.240253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.481436 (E_RNA) where: Base-Base interactions energy: -414.398 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.002 local terms energy: -147.081234 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -554.757485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.757485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.296119 (E_RNA) where: Base-Base interactions energy: -406.886 where: short stacking energy: -152.410 Base-Backbone interact. energy: -0.204 local terms energy: -148.205232 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -50.338 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: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -467.725493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.725493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.499617 (E_RNA) where: Base-Base interactions energy: -351.339 where: short stacking energy: -134.894 Base-Backbone interact. energy: -0.936 local terms energy: -119.224922 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -603.418680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.418680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.455422 (E_RNA) where: Base-Base interactions energy: -443.318 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.004 local terms energy: -160.134221 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -48.780 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: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -600.700859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.700859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.870116 (E_RNA) where: Base-Base interactions energy: -432.944 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.002 local terms energy: -167.923985 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -592.552361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.552361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.640683 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.002 local terms energy: -153.009276 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -589.507508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.507508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.815472 (E_RNA) where: Base-Base interactions energy: -431.551 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.006 local terms energy: -158.258647 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -50.813 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: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -582.270845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.270845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.587940 (E_RNA) where: Base-Base interactions energy: -426.809 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.001 local terms energy: -156.109403 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -582.347787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.347787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.910732 (E_RNA) where: Base-Base interactions energy: -428.566 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.007 local terms energy: -154.337512 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -565.515884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.515884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.246450 (E_RNA) where: Base-Base interactions energy: -412.984 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.124 local terms energy: -153.138035 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -556.920152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.920152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.108841 (E_RNA) where: Base-Base interactions energy: -414.736 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.247 local terms energy: -142.126100 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -556.674515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.674515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.747946 (E_RNA) where: Base-Base interactions energy: -411.186 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.002 local terms energy: -145.560037 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -49.559 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: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -462.102977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.102977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.294164 (E_RNA) where: Base-Base interactions energy: -345.172 where: short stacking energy: -130.503 Base-Backbone interact. energy: 0.339 local terms energy: -120.461797 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -604.091470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.091470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.208957 (E_RNA) where: Base-Base interactions energy: -442.342 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.001 local terms energy: -162.164363 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -606.614693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.614693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.710945 (E_RNA) where: Base-Base interactions energy: -444.905 where: short stacking energy: -172.210 Base-Backbone interact. energy: -0.000 local terms energy: -161.805505 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -51.566 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: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -600.567033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.567033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.789300 (E_RNA) where: Base-Base interactions energy: -432.032 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.004 local terms energy: -168.753649 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -52.933 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: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -590.483193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.483193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.798181 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.000 local terms energy: -168.027799 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.918 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -586.542551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.542551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.961108 (E_RNA) where: Base-Base interactions energy: -426.736 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.041 local terms energy: -160.184043 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -49.255 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: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -573.634396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.634396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.449926 (E_RNA) where: Base-Base interactions energy: -422.456 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.005 local terms energy: -151.988512 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -568.000599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.000599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.365689 (E_RNA) where: Base-Base interactions energy: -423.315 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.003 local terms energy: -145.047392 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -558.577417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.577417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.006951 (E_RNA) where: Base-Base interactions energy: -414.978 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.009 local terms energy: -144.019220 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -49.330 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: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -541.569147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.569147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.799922 (E_RNA) where: Base-Base interactions energy: -412.419 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.020 local terms energy: -130.888930 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -474.221625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.221625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.113641 (E_RNA) where: Base-Base interactions energy: -358.410 where: short stacking energy: -135.349 Base-Backbone interact. energy: -0.336 local terms energy: -119.367865 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -610.031913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.031913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.216683 (E_RNA) where: Base-Base interactions energy: -448.980 where: short stacking energy: -172.985 Base-Backbone interact. energy: 0.332 local terms energy: -161.777783 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -616.790253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.790253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.973003 (E_RNA) where: Base-Base interactions energy: -446.409 where: short stacking energy: -173.027 Base-Backbone interact. energy: -0.002 local terms energy: -170.561734 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -588.000496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.000496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.010728 (E_RNA) where: Base-Base interactions energy: -434.402 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.014 local terms energy: -153.595714 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -48.770 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: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -582.060297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.060297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.194491 (E_RNA) where: Base-Base interactions energy: -433.176 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.003 local terms energy: -149.969617 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -585.430775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.430775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.787714 (E_RNA) where: Base-Base interactions energy: -437.470 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.003 local terms energy: -148.314658 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -570.296794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.296794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.593038 (E_RNA) where: Base-Base interactions energy: -418.759 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.001 local terms energy: -151.832549 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -576.116294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.116294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.449958 (E_RNA) where: Base-Base interactions energy: -421.433 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.007 local terms energy: -155.010619 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -49.830 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: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -558.410672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.410672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.626605 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.001 local terms energy: -142.992619 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -542.612074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.612074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.936871 (E_RNA) where: Base-Base interactions energy: -411.502 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.005 local terms energy: -134.660724 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -469.774129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.774129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.914220 (E_RNA) where: Base-Base interactions energy: -352.152 where: short stacking energy: -137.357 Base-Backbone interact. energy: -1.012 local terms energy: -121.749361 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -613.886603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.886603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.204932 (E_RNA) where: Base-Base interactions energy: -445.751 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.004 local terms energy: -168.450251 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -610.017636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.017636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.115244 (E_RNA) where: Base-Base interactions energy: -449.149 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.000 local terms energy: -160.966047 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -604.300137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.300137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.536068 (E_RNA) where: Base-Base interactions energy: -439.494 where: short stacking energy: -173.715 Base-Backbone interact. energy: -0.000 local terms energy: -166.067617 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -585.516850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.516850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.684459 (E_RNA) where: Base-Base interactions energy: -427.806 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.000 local terms energy: -157.877696 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -583.928472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.928472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.425072 (E_RNA) where: Base-Base interactions energy: -424.533 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.252 local terms energy: -160.057775 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -581.712180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.712180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.122456 (E_RNA) where: Base-Base interactions energy: -437.712 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.001 local terms energy: -144.409440 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -48.639 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: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -582.407514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.407514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.989827 (E_RNA) where: Base-Base interactions energy: -435.364 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.863 local terms energy: -146.762396 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -50.332 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: 373 Temperature: 1.250000 Total energy: -553.945557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.945557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.319459 (E_RNA) where: Base-Base interactions energy: -410.009 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.020 local terms energy: -144.298842 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -549.329915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.329915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.629627 (E_RNA) where: Base-Base interactions energy: -407.209 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.042 local terms energy: -142.379199 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -478.483389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.483389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.075678 (E_RNA) where: Base-Base interactions energy: -364.404 where: short stacking energy: -132.515 Base-Backbone interact. energy: -0.071 local terms energy: -115.601000 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -609.984094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.984094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.319616 (E_RNA) where: Base-Base interactions energy: -444.077 where: short stacking energy: -169.553 Base-Backbone interact. energy: -0.002 local terms energy: -166.240287 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -602.975885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.975885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.123622 (E_RNA) where: Base-Base interactions energy: -438.943 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.001 local terms energy: -164.255913 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 0.148 (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: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -602.592813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.592813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.881316 (E_RNA) where: Base-Base interactions energy: -445.435 where: short stacking energy: -174.814 Base-Backbone interact. energy: -0.001 local terms energy: -158.964648 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -593.236016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.236016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.339552 (E_RNA) where: Base-Base interactions energy: -438.980 where: short stacking energy: -168.540 Base-Backbone interact. energy: -0.002 local terms energy: -154.356968 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -49.801 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: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -582.571659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.571659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.598851 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.290 local terms energy: -149.787610 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -572.866409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.866409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.136063 (E_RNA) where: Base-Base interactions energy: -424.212 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.001 local terms energy: -149.509726 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -565.226598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.226598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.617069 (E_RNA) where: Base-Base interactions energy: -412.141 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.005 local terms energy: -153.471457 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -568.997130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.997130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.004685 (E_RNA) where: Base-Base interactions energy: -430.554 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.011 local terms energy: -138.440014 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -46.212 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: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -542.467125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.467125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.204349 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -145.806 Base-Backbone interact. energy: -0.327 local terms energy: -140.118649 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -484.141037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.141037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.349050 (E_RNA) where: Base-Base interactions energy: -362.703 where: short stacking energy: -125.778 Base-Backbone interact. energy: 2.167 local terms energy: -132.813002 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 9.208 (S_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: 375 Temperature: 0.900000 Total energy: -611.294672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.294672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.474067 (E_RNA) where: Base-Base interactions energy: -450.175 where: short stacking energy: -174.361 Base-Backbone interact. energy: -0.005 local terms energy: -161.294204 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -49.417 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: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -609.793715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.793715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.082861 (E_RNA) where: Base-Base interactions energy: -443.182 where: short stacking energy: -173.950 Base-Backbone interact. energy: -0.003 local terms energy: -166.897414 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -50.415 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: 375 Temperature: 1.000000 Total energy: -595.900851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.900851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.039750 (E_RNA) where: Base-Base interactions energy: -426.752 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.002 local terms energy: -169.285778 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -595.851642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.851642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.177421 (E_RNA) where: Base-Base interactions energy: -440.211 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.001 local terms energy: -155.966148 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -583.702681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.702681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.891948 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.000 local terms energy: -152.826276 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -48.147 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: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -575.928106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.928106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.487018 (E_RNA) where: Base-Base interactions energy: -424.488 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.631 local terms energy: -152.439843 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -573.690693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.690693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.030784 (E_RNA) where: Base-Base interactions energy: -420.177 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.000 local terms energy: -154.114764 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -564.128340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.128340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.512498 (E_RNA) where: Base-Base interactions energy: -416.877 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.006 local terms energy: -147.628883 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -44.825 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: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -532.512990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.512990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.901097 (E_RNA) where: Base-Base interactions energy: -393.373 where: short stacking energy: -149.488 Base-Backbone interact. energy: -0.002 local terms energy: -140.359277 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -464.457443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.457443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.485770 (E_RNA) where: Base-Base interactions energy: -351.978 where: short stacking energy: -127.805 Base-Backbone interact. energy: 2.055 local terms energy: -120.562374 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -615.227329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.227329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.429245 (E_RNA) where: Base-Base interactions energy: -442.647 where: short stacking energy: -174.610 Base-Backbone interact. energy: -0.001 local terms energy: -174.465261 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.202 (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: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -612.440375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.440375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.635978 (E_RNA) where: Base-Base interactions energy: -444.220 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.082 local terms energy: -168.414037 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -602.469398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.469398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.607742 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.122 local terms energy: -163.728035 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -586.168276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.168276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.587681 (E_RNA) where: Base-Base interactions energy: -430.039 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.211 local terms energy: -156.337385 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -49.511 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: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -585.834666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.834666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.195810 (E_RNA) where: Base-Base interactions energy: -429.083 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.000 local terms energy: -157.957862 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.361 (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: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -578.896170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.896170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.348987 (E_RNA) where: Base-Base interactions energy: -421.077 where: short stacking energy: -167.031 Base-Backbone interact. energy: 0.178 local terms energy: -158.572902 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -560.865420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.865420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.199487 (E_RNA) where: Base-Base interactions energy: -414.580 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.002 local terms energy: -146.617872 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -49.262 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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -565.001993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.001993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.556965 (E_RNA) where: Base-Base interactions energy: -426.413 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.001 local terms energy: -142.251122 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -547.345853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.345853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.468627 (E_RNA) where: Base-Base interactions energy: -409.127 where: short stacking energy: -151.372 Base-Backbone interact. energy: -0.006 local terms energy: -138.335583 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -47.584 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: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -481.622669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.622669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.277311 (E_RNA) where: Base-Base interactions energy: -361.197 where: short stacking energy: -126.284 Base-Backbone interact. energy: 6.788 local terms energy: -132.868797 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 5.655 (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: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -610.326559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.326559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.442962 (E_RNA) where: Base-Base interactions energy: -441.164 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.813 local terms energy: -168.466056 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -51.793 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: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -600.214215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.214215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.628684 (E_RNA) where: Base-Base interactions energy: -443.310 where: short stacking energy: -175.406 Base-Backbone interact. energy: -0.047 local terms energy: -157.271628 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -598.231528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.231528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.360445 (E_RNA) where: Base-Base interactions energy: -431.392 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.001 local terms energy: -167.133026 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -590.168722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.168722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.712468 (E_RNA) where: Base-Base interactions energy: -430.660 where: short stacking energy: -170.663 Base-Backbone interact. energy: -0.002 local terms energy: -160.050461 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.692 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: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -585.682065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.682065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.805150 (E_RNA) where: Base-Base interactions energy: -426.755 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.013 local terms energy: -159.233995 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -560.530690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.530690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.011337 (E_RNA) where: Base-Base interactions energy: -418.874 where: short stacking energy: -156.869 Base-Backbone interact. energy: -0.003 local terms energy: -142.253204 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -572.075726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.075726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.523184 (E_RNA) where: Base-Base interactions energy: -418.249 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.006 local terms energy: -154.267445 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -47.947 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: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -569.063202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.063202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.565073 (E_RNA) where: Base-Base interactions energy: -423.397 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.002 local terms energy: -146.166232 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -548.741948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.741948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.557167 (E_RNA) where: Base-Base interactions energy: -402.709 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.072 local terms energy: -146.932580 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -488.885190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.885190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.617757 (E_RNA) where: Base-Base interactions energy: -364.036 where: short stacking energy: -127.816 Base-Backbone interact. energy: 1.280 local terms energy: -127.861675 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 1.733 (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: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -598.755399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.755399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.852559 (E_RNA) where: Base-Base interactions energy: -441.106 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.003 local terms energy: -157.743110 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.512 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: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -603.706194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.706194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.853774 (E_RNA) where: Base-Base interactions energy: -440.313 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.001 local terms energy: -163.540063 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -596.099059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.099059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.143017 (E_RNA) where: Base-Base interactions energy: -440.808 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.002 local terms energy: -155.332918 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -594.890176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.890176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.058966 (E_RNA) where: Base-Base interactions energy: -437.459 where: short stacking energy: -170.689 Base-Backbone interact. energy: -0.004 local terms energy: -157.595572 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -51.610 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: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -564.135708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.135708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.448014 (E_RNA) where: Base-Base interactions energy: -419.633 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.002 local terms energy: -144.812372 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -45.388 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: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -591.300464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.300464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.647661 (E_RNA) where: Base-Base interactions energy: -430.909 where: short stacking energy: -163.871 Base-Backbone interact. energy: 0.298 local terms energy: -161.036590 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -50.124 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: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -578.460646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.460646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.497029 (E_RNA) where: Base-Base interactions energy: -428.581 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.018 local terms energy: -149.897522 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -47.289 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: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -571.560910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.560910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.118111 (E_RNA) where: Base-Base interactions energy: -404.238 where: short stacking energy: -153.944 Base-Backbone interact. energy: -0.001 local terms energy: -167.880060 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -51.247 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: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -510.015928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.015928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.023743 (E_RNA) where: Base-Base interactions energy: -376.017 where: short stacking energy: -142.935 Base-Backbone interact. energy: -0.726 local terms energy: -134.280689 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -553.285981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.285981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.682852 (E_RNA) where: Base-Base interactions energy: -414.334 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.194 local terms energy: -139.154327 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -47.109 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: 379 Temperature: 0.900000 Total energy: -611.327652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.327652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.608043 (E_RNA) where: Base-Base interactions energy: -445.402 where: short stacking energy: -171.957 Base-Backbone interact. energy: -0.042 local terms energy: -166.163692 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -599.226208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.226208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.382753 (E_RNA) where: Base-Base interactions energy: -444.364 where: short stacking energy: -172.599 Base-Backbone interact. energy: -0.017 local terms energy: -155.002285 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.078 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: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -599.475710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.475710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.699186 (E_RNA) where: Base-Base interactions energy: -440.020 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.217 local terms energy: -159.461404 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -49.703 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: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -596.623226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.623226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.794466 (E_RNA) where: Base-Base interactions energy: -438.366 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.043 local terms energy: -158.385559 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -575.204693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.204693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.674724 (E_RNA) where: Base-Base interactions energy: -423.661 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.127 local terms energy: -151.886906 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -45.937 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: 379 Temperature: 1.150000 Total energy: -567.749309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.749309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.268182 (E_RNA) where: Base-Base interactions energy: -419.079 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.010 local terms energy: -149.178821 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.558 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: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -573.346423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.346423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.006331 (E_RNA) where: Base-Base interactions energy: -421.135 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.243 local terms energy: -152.628292 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -560.098873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.098873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.289418 (E_RNA) where: Base-Base interactions energy: -425.693 where: short stacking energy: -161.785 Base-Backbone interact. energy: 0.089 local terms energy: -134.909043 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -491.536630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.536630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.254726 (E_RNA) where: Base-Base interactions energy: -362.102 where: short stacking energy: -140.095 Base-Backbone interact. energy: -1.507 local terms energy: -130.645801 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -555.394544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.394544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.737972 (E_RNA) where: Base-Base interactions energy: -412.675 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.001 local terms energy: -144.066675 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -609.926695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.926695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.179136 (E_RNA) where: Base-Base interactions energy: -448.299 where: short stacking energy: -172.586 Base-Backbone interact. energy: -0.004 local terms energy: -161.876412 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -611.911511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.911511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.106094 (E_RNA) where: Base-Base interactions energy: -451.166 where: short stacking energy: -172.798 Base-Backbone interact. energy: -0.001 local terms energy: -160.939285 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -50.302 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: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -600.529153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.529153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.749196 (E_RNA) where: Base-Base interactions energy: -432.922 where: short stacking energy: -165.657 Base-Backbone interact. energy: 0.676 local terms energy: -168.503622 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -52.244 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: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -587.456757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.456757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.851096 (E_RNA) where: Base-Base interactions energy: -432.199 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.001 local terms energy: -155.650937 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -579.968682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.968682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.173384 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.158 local terms energy: -155.769225 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -568.549154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.549154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.793050 (E_RNA) where: Base-Base interactions energy: -421.186 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.004 local terms energy: -147.603622 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -48.883 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: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -567.350765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.350765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.589236 (E_RNA) where: Base-Base interactions energy: -415.898 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.243 local terms energy: -151.448499 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -50.450 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: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -565.936546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.936546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.500325 (E_RNA) where: Base-Base interactions energy: -413.674 where: short stacking energy: -153.649 Base-Backbone interact. energy: -0.001 local terms energy: -152.825652 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -565.065295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.065295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.362059 (E_RNA) where: Base-Base interactions energy: -426.877 where: short stacking energy: -166.993 Base-Backbone interact. energy: 0.218 local terms energy: -138.713258 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -492.154234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.154234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.294317 (E_RNA) where: Base-Base interactions energy: -353.760 where: short stacking energy: -130.565 Base-Backbone interact. energy: 0.120 local terms energy: -141.654522 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -610.468089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.468089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.613991 (E_RNA) where: Base-Base interactions energy: -442.725 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.001 local terms energy: -167.887572 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -49.873 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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -609.119461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.119461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.321721 (E_RNA) where: Base-Base interactions energy: -444.372 where: short stacking energy: -173.352 Base-Backbone interact. energy: -0.000 local terms energy: -164.949004 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -601.500799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.500799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.555137 (E_RNA) where: Base-Base interactions energy: -444.433 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.008 local terms energy: -157.114248 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -50.832 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: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -589.743831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.743831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.064859 (E_RNA) where: Base-Base interactions energy: -433.472 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.044 local terms energy: -156.878656 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -574.368504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.368504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.853513 (E_RNA) where: Base-Base interactions energy: -417.526 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.000 local terms energy: -157.327444 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -582.382006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.382006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.830626 (E_RNA) where: Base-Base interactions energy: -426.787 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.002 local terms energy: -156.880728 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -558.847278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.847278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.977908 (E_RNA) where: Base-Base interactions energy: -415.883 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.001 local terms energy: -143.094684 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -49.624 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: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -566.460725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.460725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.561848 (E_RNA) where: Base-Base interactions energy: -413.167 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.019 local terms energy: -153.376287 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -47.780 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: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -550.516625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.516625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.000012 (E_RNA) where: Base-Base interactions energy: -417.350 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.007 local terms energy: -133.643513 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -46.964 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: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -492.947105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.947105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.488861 (E_RNA) where: Base-Base interactions energy: -370.931 where: short stacking energy: -133.503 Base-Backbone interact. energy: -0.422 local terms energy: -122.135766 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -36.293 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: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -614.189202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.189202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.476823 (E_RNA) where: Base-Base interactions energy: -438.727 where: short stacking energy: -174.264 Base-Backbone interact. energy: -0.408 local terms energy: -175.341217 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -53.976 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -608.877228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.877228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.004751 (E_RNA) where: Base-Base interactions energy: -448.841 where: short stacking energy: -175.112 Base-Backbone interact. energy: -0.001 local terms energy: -160.163077 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -51.225 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: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -602.013609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.013609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.304742 (E_RNA) where: Base-Base interactions energy: -446.926 where: short stacking energy: -179.479 Base-Backbone interact. energy: -0.000 local terms energy: -156.458304 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -604.933341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.933341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.081337 (E_RNA) where: Base-Base interactions energy: -443.803 where: short stacking energy: -172.040 Base-Backbone interact. energy: -0.004 local terms energy: -161.274260 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -49.930 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: 382 Temperature: 1.100000 Total energy: -586.505866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.505866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.673334 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.082 local terms energy: -158.894886 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -565.580886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.580886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.246481 (E_RNA) where: Base-Base interactions energy: -427.871 where: short stacking energy: -171.956 Base-Backbone interact. energy: -0.001 local terms energy: -138.374413 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -574.719104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.719104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.370756 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.014 local terms energy: -145.652823 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -556.302044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.302044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.467392 (E_RNA) where: Base-Base interactions energy: -415.974 where: short stacking energy: -157.174 Base-Backbone interact. energy: -0.239 local terms energy: -140.871603 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -506.813831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.813831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.294356 (E_RNA) where: Base-Base interactions energy: -371.829 where: short stacking energy: -138.457 Base-Backbone interact. energy: -1.147 local terms energy: -136.318159 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -549.804358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.804358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.068228 (E_RNA) where: Base-Base interactions energy: -399.851 where: short stacking energy: -153.913 Base-Backbone interact. energy: -0.010 local terms energy: -150.207997 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -612.448907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.448907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.693307 (E_RNA) where: Base-Base interactions energy: -449.714 where: short stacking energy: -173.981 Base-Backbone interact. energy: -0.042 local terms energy: -163.234798 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -606.755964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.755964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.761003 (E_RNA) where: Base-Base interactions energy: -439.781 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.124 local terms energy: -167.084884 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -600.625976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.625976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.839401 (E_RNA) where: Base-Base interactions energy: -437.677 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.002 local terms energy: -163.160185 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -589.725814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.725814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.840007 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.129 local terms energy: -158.788473 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -49.160 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: 383 Temperature: 1.100000 Total energy: -578.981324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.981324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.015379 (E_RNA) where: Base-Base interactions energy: -433.365 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.025 local terms energy: -145.624661 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -51.176 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: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -578.056674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.056674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.148656 (E_RNA) where: Base-Base interactions energy: -426.105 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.008 local terms energy: -152.526927 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -565.156639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.156639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.405161 (E_RNA) where: Base-Base interactions energy: -419.833 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.005 local terms energy: -145.566612 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -45.540 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: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -551.314160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.314160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.040335 (E_RNA) where: Base-Base interactions energy: -399.893 where: short stacking energy: -156.955 Base-Backbone interact. energy: -0.066 local terms energy: -152.081195 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -506.777477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.777477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.572190 (E_RNA) where: Base-Base interactions energy: -381.308 where: short stacking energy: -145.116 Base-Backbone interact. energy: -0.526 local terms energy: -125.737532 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -543.747938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.747938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.463677 (E_RNA) where: Base-Base interactions energy: -407.944 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.008 local terms energy: -136.918587 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.716 (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: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -605.016139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.016139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.393900 (E_RNA) where: Base-Base interactions energy: -438.100 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.000 local terms energy: -167.294072 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.747 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: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -601.269238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.269238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.424216 (E_RNA) where: Base-Base interactions energy: -434.821 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.002 local terms energy: -166.600974 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.058 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: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -598.494649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.494649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.826185 (E_RNA) where: Base-Base interactions energy: -440.685 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.001 local terms energy: -158.139683 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -586.959683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.959683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.153912 (E_RNA) where: Base-Base interactions energy: -440.688 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.239 local terms energy: -146.227082 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -594.490555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.490555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.645696 (E_RNA) where: Base-Base interactions energy: -442.397 where: short stacking energy: -173.275 Base-Backbone interact. energy: -0.004 local terms energy: -152.244909 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -49.234 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: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -579.632568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.632568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.818822 (E_RNA) where: Base-Base interactions energy: -421.779 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.040 local terms energy: -158.930324 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -563.656281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.656281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.940408 (E_RNA) where: Base-Base interactions energy: -410.883 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.011 local terms energy: -153.947290 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -563.774452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.774452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.998954 (E_RNA) where: Base-Base interactions energy: -419.925 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.850 local terms energy: -143.223990 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -46.182 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: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -564.794250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.794250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.896786 (E_RNA) where: Base-Base interactions energy: -421.812 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.001 local terms energy: -143.332979 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -485.728929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.728929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.196682 (E_RNA) where: Base-Base interactions energy: -366.797 where: short stacking energy: -132.950 Base-Backbone interact. energy: 2.140 local terms energy: -126.539650 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -601.902103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.902103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.134453 (E_RNA) where: Base-Base interactions energy: -444.435 where: short stacking energy: -168.512 Base-Backbone interact. energy: -0.001 local terms energy: -158.435932 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -604.616661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.616661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.760619 (E_RNA) where: Base-Base interactions energy: -442.792 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.001 local terms energy: -161.968297 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -601.484868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.484868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.762671 (E_RNA) where: Base-Base interactions energy: -438.333 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.003 local terms energy: -163.426951 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -51.495 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: 385 Temperature: 1.050000 Total energy: -591.188365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.188365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.320989 (E_RNA) where: Base-Base interactions energy: -430.773 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.000 local terms energy: -160.547729 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -49.667 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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -593.010230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.010230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.249389 (E_RNA) where: Base-Base interactions energy: -438.506 where: short stacking energy: -170.570 Base-Backbone interact. energy: 0.732 local terms energy: -155.475757 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -48.726 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: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -562.224262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.224262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.775170 (E_RNA) where: Base-Base interactions energy: -412.800 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.020 local terms energy: -152.229518 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.274 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -562.801399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.801399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.937890 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.267 local terms energy: -149.866546 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -569.775617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.775617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.107309 (E_RNA) where: Base-Base interactions energy: -431.646 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.608 local terms energy: -137.852727 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -48.909 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: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -558.582265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.582265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.379764 (E_RNA) where: Base-Base interactions energy: -416.192 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.002 local terms energy: -143.185414 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -480.559746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.559746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.161947 (E_RNA) where: Base-Base interactions energy: -368.437 where: short stacking energy: -136.204 Base-Backbone interact. energy: 2.033 local terms energy: -117.758402 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -611.895302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.895302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.108924 (E_RNA) where: Base-Base interactions energy: -442.408 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.001 local terms energy: -169.699733 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -598.641608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.641608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.997112 (E_RNA) where: Base-Base interactions energy: -440.492 where: short stacking energy: -171.802 Base-Backbone interact. energy: -0.001 local terms energy: -158.504372 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -592.553892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.553892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.067216 (E_RNA) where: Base-Base interactions energy: -438.889 where: short stacking energy: -169.536 Base-Backbone interact. energy: 1.145 local terms energy: -155.323430 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -585.811582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.811582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.883156 (E_RNA) where: Base-Base interactions energy: -431.685 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.000 local terms energy: -154.197832 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -574.795776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.795776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.153925 (E_RNA) where: Base-Base interactions energy: -426.893 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.587 local terms energy: -151.722008 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -582.750552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.750552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.153844 (E_RNA) where: Base-Base interactions energy: -417.950 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.217 local terms energy: -164.986646 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -574.975161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.975161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.396049 (E_RNA) where: Base-Base interactions energy: -425.518 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.003 local terms energy: -149.875321 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.359 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: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -554.970452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.970452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.646684 (E_RNA) where: Base-Base interactions energy: -408.532 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.228 local terms energy: -146.886585 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -506.300526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.300526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.019124 (E_RNA) where: Base-Base interactions energy: -374.780 where: short stacking energy: -133.578 Base-Backbone interact. energy: 0.162 local terms energy: -133.400589 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -547.983266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.983266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.441658 (E_RNA) where: Base-Base interactions energy: -402.237 where: short stacking energy: -152.536 Base-Backbone interact. energy: -0.005 local terms energy: -146.199634 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -608.152342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.152342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.253508 (E_RNA) where: Base-Base interactions energy: -445.572 where: short stacking energy: -175.455 Base-Backbone interact. energy: -0.002 local terms energy: -162.679765 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.759 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: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -602.191580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.372689 (E_RNA) where: Base-Base interactions energy: -444.309 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.003 local terms energy: -158.060980 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -595.771797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.771797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.043774 (E_RNA) where: Base-Base interactions energy: -438.562 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.577 local terms energy: -156.905040 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -49.888 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: 387 Temperature: 1.050000 Total energy: -587.644470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.644470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.656064 (E_RNA) where: Base-Base interactions energy: -437.977 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.014 local terms energy: -150.040119 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -584.788037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.788037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.185133 (E_RNA) where: Base-Base interactions energy: -433.507 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.000 local terms energy: -151.770192 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -567.565112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.565112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.017151 (E_RNA) where: Base-Base interactions energy: -430.886 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.014 local terms energy: -137.117741 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -46.869 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: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -571.545106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.545106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.000374 (E_RNA) where: Base-Base interactions energy: -431.581 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.042 local terms energy: -140.377897 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -550.353457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.353457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.513058 (E_RNA) where: Base-Base interactions energy: -418.118 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.168 local terms energy: -132.226790 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -479.640545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.640545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.937213 (E_RNA) where: Base-Base interactions energy: -357.369 where: short stacking energy: -135.191 Base-Backbone interact. energy: 1.782 local terms energy: -128.349826 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 4.297 (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: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -553.603894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.603894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.989052 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.003 local terms energy: -141.652178 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -49.419 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: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -606.021724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.021724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.610059 (E_RNA) where: Base-Base interactions energy: -439.495 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.006 local terms energy: -167.109010 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.553 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: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -607.066919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.066919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.159685 (E_RNA) where: Base-Base interactions energy: -445.913 where: short stacking energy: -172.996 Base-Backbone interact. energy: -0.010 local terms energy: -161.237161 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -50.135 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: 388 Temperature: 1.000000 Total energy: -594.512832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.512832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.707675 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.000 local terms energy: -161.188677 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -49.041 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: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -584.686805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.686805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.954839 (E_RNA) where: Base-Base interactions energy: -432.781 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.002 local terms energy: -154.385020 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -578.043330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.043330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.343097 (E_RNA) where: Base-Base interactions energy: -421.849 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.002 local terms energy: -156.491629 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -569.778871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.778871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.288525 (E_RNA) where: Base-Base interactions energy: -420.077 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.001 local terms energy: -150.210264 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -47.492 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: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -553.100005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.100005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.465052 (E_RNA) where: Base-Base interactions energy: -415.140 where: short stacking energy: -152.236 Base-Backbone interact. energy: -0.021 local terms energy: -138.303913 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -568.747766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.747766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.928854 (E_RNA) where: Base-Base interactions energy: -410.057 where: short stacking energy: -151.603 Base-Backbone interact. energy: -0.001 local terms energy: -158.871198 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -48.791 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: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -552.116555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.116555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.712568 (E_RNA) where: Base-Base interactions energy: -413.148 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.003 local terms energy: -139.561172 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -47.367 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: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -485.128666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.128666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.881388 (E_RNA) where: Base-Base interactions energy: -366.181 where: short stacking energy: -130.926 Base-Backbone interact. energy: 2.932 local terms energy: -126.631901 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -598.414774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.414774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.755607 (E_RNA) where: Base-Base interactions energy: -439.007 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.003 local terms energy: -159.745383 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -604.168265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.168265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.392185 (E_RNA) where: Base-Base interactions energy: -443.431 where: short stacking energy: -170.377 Base-Backbone interact. energy: -0.001 local terms energy: -160.959928 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -601.617020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.617020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.919395 (E_RNA) where: Base-Base interactions energy: -448.147 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.003 local terms energy: -153.769348 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -593.095310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.095310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.451974 (E_RNA) where: Base-Base interactions energy: -440.159 where: short stacking energy: -171.299 Base-Backbone interact. energy: -0.002 local terms energy: -153.291026 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -578.264967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.264967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.399750 (E_RNA) where: Base-Base interactions energy: -428.895 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.001 local terms energy: -149.898716 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -565.026685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.026685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.059401 (E_RNA) where: Base-Base interactions energy: -429.773 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.157 local terms energy: -135.130025 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -47.735 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: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -582.121270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.121270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.404987 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.083 local terms energy: -152.508116 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -559.985196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.985196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.544484 (E_RNA) where: Base-Base interactions energy: -418.471 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.001 local terms energy: -142.072698 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -555.504327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.504327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.680512 (E_RNA) where: Base-Base interactions energy: -422.943 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.005 local terms energy: -133.098180 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -503.794124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.794124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.209795 (E_RNA) where: Base-Base interactions energy: -373.051 where: short stacking energy: -142.361 Base-Backbone interact. energy: -0.321 local terms energy: -132.838157 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -604.366053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.366053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.507329 (E_RNA) where: Base-Base interactions energy: -438.556 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.000 local terms energy: -165.951162 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -51.203 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: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -603.086905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.086905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.471635 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.002 local terms energy: -164.555373 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -606.419437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.419437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.533279 (E_RNA) where: Base-Base interactions energy: -449.889 where: short stacking energy: -174.252 Base-Backbone interact. energy: -0.215 local terms energy: -156.429234 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -51.607 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: 390 Temperature: 1.050000 Total energy: -589.585358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.585358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.153534 (E_RNA) where: Base-Base interactions energy: -437.012 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.002 local terms energy: -153.140010 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -580.033404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.033404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.510225 (E_RNA) where: Base-Base interactions energy: -424.414 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.002 local terms energy: -156.094753 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -48.247 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: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -570.089422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.089422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.495515 (E_RNA) where: Base-Base interactions energy: -427.774 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.004 local terms energy: -143.512098 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -561.543361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.543361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.204560 (E_RNA) where: Base-Base interactions energy: -410.239 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.289 local terms energy: -151.676102 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.239 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: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -560.481035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.481035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.998817 (E_RNA) where: Base-Base interactions energy: -426.243 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.042 local terms energy: -134.713659 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -48.416 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: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -554.914085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.914085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.211416 (E_RNA) where: Base-Base interactions energy: -417.704 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.001 local terms energy: -137.506045 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -492.296579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.296579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.755736 (E_RNA) where: Base-Base interactions energy: -370.851 where: short stacking energy: -135.118 Base-Backbone interact. energy: 3.226 local terms energy: -126.129997 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -604.673470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.673470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.849365 (E_RNA) where: Base-Base interactions energy: -448.194 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.006 local terms energy: -156.649649 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -51.618 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: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -594.262699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.262699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.555627 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.012 local terms energy: -156.718753 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -599.063346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.063346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.265223 (E_RNA) where: Base-Base interactions energy: -434.990 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.041 local terms energy: -164.233647 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -578.578540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.578540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.698167 (E_RNA) where: Base-Base interactions energy: -422.372 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.133 local terms energy: -156.192950 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -50.634 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: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -580.597840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.597840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.015113 (E_RNA) where: Base-Base interactions energy: -424.975 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.000 local terms energy: -156.039204 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -573.796348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.796348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.877948 (E_RNA) where: Base-Base interactions energy: -421.416 where: short stacking energy: -160.555 Base-Backbone interact. energy: -0.280 local terms energy: -152.474218 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.082 (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: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -551.851843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.851843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.245358 (E_RNA) where: Base-Base interactions energy: -407.862 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.001 local terms energy: -145.357252 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -554.323393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.323393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.457747 (E_RNA) where: Base-Base interactions energy: -414.706 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.001 local terms energy: -140.477759 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -557.171417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.171417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.550433 (E_RNA) where: Base-Base interactions energy: -417.240 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.001 local terms energy: -141.300412 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.379 (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: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -498.546054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.546054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.557903 (E_RNA) where: Base-Base interactions energy: -373.336 where: short stacking energy: -140.254 Base-Backbone interact. energy: 0.144 local terms energy: -127.366016 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -614.302151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.302151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.692913 (E_RNA) where: Base-Base interactions energy: -447.072 where: short stacking energy: -173.428 Base-Backbone interact. energy: -0.159 local terms energy: -168.105330 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -597.462887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.462887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.596612 (E_RNA) where: Base-Base interactions energy: -438.785 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.281 local terms energy: -158.530914 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -589.786227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.786227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.123208 (E_RNA) where: Base-Base interactions energy: -435.816 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.019 local terms energy: -154.288718 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -596.899248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.899248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.967537 (E_RNA) where: Base-Base interactions energy: -445.870 where: short stacking energy: -171.747 Base-Backbone interact. energy: -0.001 local terms energy: -151.096278 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -50.243 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: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -577.366956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.366956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.451439 (E_RNA) where: Base-Base interactions energy: -428.564 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.001 local terms energy: -148.885875 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -48.537 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: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -580.503759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.503759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.663130 (E_RNA) where: Base-Base interactions energy: -423.883 where: short stacking energy: -160.840 Base-Backbone interact. energy: 0.423 local terms energy: -157.203510 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -51.705 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: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -569.838786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.838786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.133657 (E_RNA) where: Base-Base interactions energy: -420.821 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.008 local terms energy: -149.303739 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -49.578 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: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -568.523250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.523250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.754567 (E_RNA) where: Base-Base interactions energy: -425.604 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.001 local terms energy: -143.149111 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -555.300519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.300519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.378529 (E_RNA) where: Base-Base interactions energy: -405.133 where: short stacking energy: -154.902 Base-Backbone interact. energy: -0.001 local terms energy: -150.244853 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -48.237 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: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -514.609540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.609540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.510680 (E_RNA) where: Base-Base interactions energy: -388.409 where: short stacking energy: -134.538 Base-Backbone interact. energy: 6.562 local terms energy: -133.663648 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -609.180701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.180701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.350340 (E_RNA) where: Base-Base interactions energy: -451.343 where: short stacking energy: -178.695 Base-Backbone interact. energy: -0.002 local terms energy: -158.507886 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -53.187 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -595.522807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.522807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.785832 (E_RNA) where: Base-Base interactions energy: -434.512 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.014 local terms energy: -161.404075 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.263 (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: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -585.885816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.885816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.205141 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.004 local terms energy: -164.127490 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -590.417683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.417683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.981580 (E_RNA) where: Base-Base interactions energy: -439.246 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.001 local terms energy: -151.974114 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.564 (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: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -582.020052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.020052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.160084 (E_RNA) where: Base-Base interactions energy: -428.787 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.005 local terms energy: -153.368553 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -50.395 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: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -587.411619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.411619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.825326 (E_RNA) where: Base-Base interactions energy: -428.432 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.002 local terms energy: -159.390498 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -577.164870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.164870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.793515 (E_RNA) where: Base-Base interactions energy: -421.110 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.631 local terms energy: -157.022221 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -560.731009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.731009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.569174 (E_RNA) where: Base-Base interactions energy: -413.564 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.009 local terms energy: -147.996044 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -551.755891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.755891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.283860 (E_RNA) where: Base-Base interactions energy: -418.069 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.002 local terms energy: -134.272201 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -498.055423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.055423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.730502 (E_RNA) where: Base-Base interactions energy: -359.880 where: short stacking energy: -125.896 Base-Backbone interact. energy: -0.401 local terms energy: -138.449728 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -601.809896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.809896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.852252 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.001 local terms energy: -165.303514 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -602.960185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.960185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.147086 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -169.322 Base-Backbone interact. energy: -0.001 local terms energy: -164.147725 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -48.611 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: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -604.720542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.720542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.852884 (E_RNA) where: Base-Base interactions energy: -439.281 where: short stacking energy: -170.866 Base-Backbone interact. energy: -0.041 local terms energy: -165.530397 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -49.239 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: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -577.586947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.586947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.682095 (E_RNA) where: Base-Base interactions energy: -428.808 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.001 local terms energy: -148.872681 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -48.101 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: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -578.830384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.830384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.021826 (E_RNA) where: Base-Base interactions energy: -430.826 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.001 local terms energy: -148.194618 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -49.027 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: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -577.238199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.238199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.300339 (E_RNA) where: Base-Base interactions energy: -423.685 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.005 local terms energy: -153.610174 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -50.495 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: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -574.183565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.183565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.512776 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.001 local terms energy: -149.128641 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -567.211266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.211266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.725677 (E_RNA) where: Base-Base interactions energy: -425.368 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.290 local terms energy: -142.067681 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -48.108 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: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -547.762784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.762784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.521142 (E_RNA) where: Base-Base interactions energy: -414.519 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.154 local terms energy: -133.847582 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -43.915 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: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -489.802252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.802252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.212872 (E_RNA) where: Base-Base interactions energy: -370.361 where: short stacking energy: -137.199 Base-Backbone interact. energy: -0.832 local terms energy: -121.019963 where: bonds (distance) C4'-P energy: -10.502 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 2.411 (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: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -609.448657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.448657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.662617 (E_RNA) where: Base-Base interactions energy: -444.921 where: short stacking energy: -173.522 Base-Backbone interact. energy: -0.042 local terms energy: -167.566500 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -615.708535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.708535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.845385 (E_RNA) where: Base-Base interactions energy: -453.382 where: short stacking energy: -177.514 Base-Backbone interact. energy: -0.001 local terms energy: -162.463126 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -599.867307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.867307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.079177 (E_RNA) where: Base-Base interactions energy: -441.055 where: short stacking energy: -169.345 Base-Backbone interact. energy: -0.002 local terms energy: -159.022297 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.111 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: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -585.777057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.777057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.959803 (E_RNA) where: Base-Base interactions energy: -435.202 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.001 local terms energy: -150.757193 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -563.907738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.907738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.225483 (E_RNA) where: Base-Base interactions energy: -418.568 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.019 local terms energy: -145.741639 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -575.538193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.538193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.772707 (E_RNA) where: Base-Base interactions energy: -426.618 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.281 local terms energy: -148.874094 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -50.978 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: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -577.485829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.485829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.721596 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.015 local terms energy: -156.047125 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -569.408490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.408490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.686515 (E_RNA) where: Base-Base interactions energy: -417.597 where: short stacking energy: -155.694 Base-Backbone interact. energy: -0.157 local terms energy: -151.932474 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -560.572822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.572822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.160095 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.002 local terms energy: -146.230016 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -45.939 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: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -480.955122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.955122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.012673 (E_RNA) where: Base-Base interactions energy: -374.007 where: short stacking energy: -132.750 Base-Backbone interact. energy: 5.189 local terms energy: -116.194949 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -616.104833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.104833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.282277 (E_RNA) where: Base-Base interactions energy: -442.003 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.001 local terms energy: -174.278059 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -50.832 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: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -607.230540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.230540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.362059 (E_RNA) where: Base-Base interactions energy: -445.606 where: short stacking energy: -172.903 Base-Backbone interact. energy: -0.001 local terms energy: -162.291549 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -593.106631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.106631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.248509 (E_RNA) where: Base-Base interactions energy: -437.043 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.000 local terms energy: -156.205138 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -51.275 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: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -592.303700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.303700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.470225 (E_RNA) where: Base-Base interactions energy: -439.663 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.001 local terms energy: -152.805651 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -576.846914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.846914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.891645 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.001 local terms energy: -148.103271 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -566.946497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.946497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.586050 (E_RNA) where: Base-Base interactions energy: -434.151 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.002 local terms energy: -134.329393 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -564.372049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.372049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.542136 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -152.454 Base-Backbone interact. energy: -0.002 local terms energy: -147.259747 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -49.259 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: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -568.839998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.839998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.320371 (E_RNA) where: Base-Base interactions energy: -423.450 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.055 local terms energy: -145.815411 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -49.721 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: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -563.538101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.538101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.743560 (E_RNA) where: Base-Base interactions energy: -407.689 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.003 local terms energy: -156.052011 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -48.069 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: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -482.644609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.644609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.657073 (E_RNA) where: Base-Base interactions energy: -357.317 where: short stacking energy: -121.232 Base-Backbone interact. energy: -0.542 local terms energy: -126.798063 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -607.658796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.658796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.020264 (E_RNA) where: Base-Base interactions energy: -439.458 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.043 local terms energy: -168.518644 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -52.034 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: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -597.002338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.002338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.187323 (E_RNA) where: Base-Base interactions energy: -439.158 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.001 local terms energy: -158.028555 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -49.136 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: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -588.956136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.956136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.199416 (E_RNA) where: Base-Base interactions energy: -429.261 where: short stacking energy: -158.915 Base-Backbone interact. energy: -0.005 local terms energy: -161.212401 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -602.950636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.950636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.203533 (E_RNA) where: Base-Base interactions energy: -432.089 where: short stacking energy: -172.054 Base-Backbone interact. energy: -0.002 local terms energy: -171.112566 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -575.668957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.668957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.049597 (E_RNA) where: Base-Base interactions energy: -415.858 where: short stacking energy: -160.249 Base-Backbone interact. energy: 0.640 local terms energy: -160.852963 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -565.059757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.059757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.607044 (E_RNA) where: Base-Base interactions energy: -425.563 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.000 local terms energy: -140.043524 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -569.039773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.039773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.481630 (E_RNA) where: Base-Base interactions energy: -421.687 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.001 local terms energy: -148.543629 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -576.208654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.208654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.516039 (E_RNA) where: Base-Base interactions energy: -433.057 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.001 local terms energy: -143.457656 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -50.480 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: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -565.108149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.108149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.415555 (E_RNA) where: Base-Base interactions energy: -415.439 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.007 local terms energy: -149.969520 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -48.387 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: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -497.482105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.482105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.269285 (E_RNA) where: Base-Base interactions energy: -375.541 where: short stacking energy: -136.901 Base-Backbone interact. energy: -0.582 local terms energy: -122.146802 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -36.734 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: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -609.269778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.269778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.619360 (E_RNA) where: Base-Base interactions energy: -440.156 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.003 local terms energy: -169.460452 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -50.584 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: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -593.865953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.865953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.015668 (E_RNA) where: Base-Base interactions energy: -434.438 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.009 local terms energy: -159.568814 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -51.844 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: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -589.911049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.911049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.205905 (E_RNA) where: Base-Base interactions energy: -436.166 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.043 local terms energy: -154.078780 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -588.179304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.179304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.298528 (E_RNA) where: Base-Base interactions energy: -428.364 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.165 local terms energy: -159.770003 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -52.133 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: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -574.286107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.286107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.646298 (E_RNA) where: Base-Base interactions energy: -427.269 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.005 local terms energy: -147.372437 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -577.240394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.240394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.497523 (E_RNA) where: Base-Base interactions energy: -428.649 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.002 local terms energy: -148.846892 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -46.911 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: 398 Temperature: 1.200000 Total energy: -577.839099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.839099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.824953 (E_RNA) where: Base-Base interactions energy: -415.312 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.004 local terms energy: -163.509114 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -564.081046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.081046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.593220 (E_RNA) where: Base-Base interactions energy: -413.068 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.280 local terms energy: -153.852383 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -501.941651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.941651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.566488 (E_RNA) where: Base-Base interactions energy: -373.731 where: short stacking energy: -136.590 Base-Backbone interact. energy: 0.962 local terms energy: -129.798133 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -549.886290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.886290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.646550 (E_RNA) where: Base-Base interactions energy: -415.439 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.002 local terms energy: -135.205172 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -48.158 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: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -610.600268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.600268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.900779 (E_RNA) where: Base-Base interactions energy: -441.825 where: short stacking energy: -172.930 Base-Backbone interact. energy: -0.006 local terms energy: -169.069153 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -50.514 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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -599.938682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.938682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.267701 (E_RNA) where: Base-Base interactions energy: -443.099 where: short stacking energy: -175.432 Base-Backbone interact. energy: -0.001 local terms energy: -157.168047 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -592.278675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.278675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.673726 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.240 local terms energy: -159.639472 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -49.918 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: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -590.893702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.893702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.085401 (E_RNA) where: Base-Base interactions energy: -444.591 where: short stacking energy: -174.363 Base-Backbone interact. energy: -0.002 local terms energy: -146.492071 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -589.085729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.085729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.224498 (E_RNA) where: Base-Base interactions energy: -431.312 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.001 local terms energy: -157.911499 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -48.874 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: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -589.148934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.148934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.543653 (E_RNA) where: Base-Base interactions energy: -425.577 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.042 local terms energy: -163.924556 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -49.203 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: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -564.616375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.616375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.226451 (E_RNA) where: Base-Base interactions energy: -421.996 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.002 local terms energy: -143.228083 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -48.602 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: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -566.065985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.065985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.950876 (E_RNA) where: Base-Base interactions energy: -416.250 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.002 local terms energy: -150.699189 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -513.908317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.908317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.116289 (E_RNA) where: Base-Base interactions energy: -378.989 where: short stacking energy: -133.289 Base-Backbone interact. energy: 0.509 local terms energy: -135.635958 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -545.747614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.747614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.451315 (E_RNA) where: Base-Base interactions energy: -411.412 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.519 local terms energy: -134.520614 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -50.217 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: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -615.575344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.575344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.818820 (E_RNA) where: Base-Base interactions energy: -449.139 where: short stacking energy: -176.753 Base-Backbone interact. energy: -0.004 local terms energy: -166.675782 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -596.842435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.842435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.201602 (E_RNA) where: Base-Base interactions energy: -436.859 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.001 local terms energy: -160.340721 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -601.331092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.331092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.344527 (E_RNA) where: Base-Base interactions energy: -438.274 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.291 local terms energy: -162.779430 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -51.270 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: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -595.858137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.858137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.088059 (E_RNA) where: Base-Base interactions energy: -450.474 where: short stacking energy: -173.678 Base-Backbone interact. energy: -0.002 local terms energy: -145.694454 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -583.677145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.677145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.932781 (E_RNA) where: Base-Base interactions energy: -430.022 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.003 local terms energy: -153.908085 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -573.580355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.580355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.864283 (E_RNA) where: Base-Base interactions energy: -417.811 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.013 local terms energy: -156.040179 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -564.579066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.579066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.777921 (E_RNA) where: Base-Base interactions energy: -411.745 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.059 local terms energy: -152.973632 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -49.142 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: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -554.065770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.065770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.340379 (E_RNA) where: Base-Base interactions energy: -416.876 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.044 local terms energy: -137.419897 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -48.235 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: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -550.334042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.334042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.633757 (E_RNA) where: Base-Base interactions energy: -418.231 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.001 local terms energy: -132.402425 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -487.699908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.699908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.507869 (E_RNA) where: Base-Base interactions energy: -370.944 where: short stacking energy: -139.945 Base-Backbone interact. energy: 3.421 local terms energy: -121.985071 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -609.686819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.686819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.932258 (E_RNA) where: Base-Base interactions energy: -444.715 where: short stacking energy: -169.322 Base-Backbone interact. energy: -0.001 local terms energy: -165.216090 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.711 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: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -603.414541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.414541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.540798 (E_RNA) where: Base-Base interactions energy: -446.089 where: short stacking energy: -172.104 Base-Backbone interact. energy: -0.042 local terms energy: -157.409444 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -592.294210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.294210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.546023 (E_RNA) where: Base-Base interactions energy: -436.058 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.001 local terms energy: -156.540858 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -595.173986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.173986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.198696 (E_RNA) where: Base-Base interactions energy: -442.673 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.001 local terms energy: -152.524852 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -581.322291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.322291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.861238 (E_RNA) where: Base-Base interactions energy: -426.100 where: short stacking energy: -173.612 Base-Backbone interact. energy: -0.001 local terms energy: -155.760617 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -48.616 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: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -577.792921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.792921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.647435 (E_RNA) where: Base-Base interactions energy: -421.419 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.046 local terms energy: -157.182182 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -573.035278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.035278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.109164 (E_RNA) where: Base-Base interactions energy: -414.848 where: short stacking energy: -152.966 Base-Backbone interact. energy: -0.001 local terms energy: -158.260609 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -48.481 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: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -561.369040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.369040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.837534 (E_RNA) where: Base-Base interactions energy: -423.481 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.001 local terms energy: -138.355593 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -559.872399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.872399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.432890 (E_RNA) where: Base-Base interactions energy: -415.334 where: short stacking energy: -156.421 Base-Backbone interact. energy: -0.064 local terms energy: -145.034950 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -47.850 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: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -495.113494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.113494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.899838 (E_RNA) where: Base-Base interactions energy: -368.161 where: short stacking energy: -137.111 Base-Backbone interact. energy: 0.484 local terms energy: -130.222636 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 2.786 (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: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -602.329098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.329098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.486726 (E_RNA) where: Base-Base interactions energy: -442.092 where: short stacking energy: -170.254 Base-Backbone interact. energy: -0.003 local terms energy: -160.392250 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -48.330 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: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -605.217474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.217474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.387469 (E_RNA) where: Base-Base interactions energy: -441.742 where: short stacking energy: -172.716 Base-Backbone interact. energy: -0.002 local terms energy: -163.643273 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -596.952201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.952201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.241290 (E_RNA) where: Base-Base interactions energy: -434.099 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.008 local terms energy: -163.784771 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -600.782037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.782037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.324138 (E_RNA) where: Base-Base interactions energy: -434.621 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.290 local terms energy: -166.412425 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.289 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: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -583.158081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.158081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.429376 (E_RNA) where: Base-Base interactions energy: -431.764 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.001 local terms energy: -151.664542 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -49.366 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: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -587.356896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.356896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.755433 (E_RNA) where: Base-Base interactions energy: -425.318 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.289 local terms energy: -162.148460 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -51.846 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: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -571.215599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.215599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.673120 (E_RNA) where: Base-Base interactions energy: -427.048 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.004 local terms energy: -144.621547 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -46.929 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: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -554.238351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.238351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.846668 (E_RNA) where: Base-Base interactions energy: -409.862 where: short stacking energy: -156.379 Base-Backbone interact. energy: -0.009 local terms energy: -144.976384 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -553.414964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.414964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.751833 (E_RNA) where: Base-Base interactions energy: -414.352 where: short stacking energy: -154.110 Base-Backbone interact. energy: -0.010 local terms energy: -139.390229 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -48.472 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: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -482.685426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.685426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.981185 (E_RNA) where: Base-Base interactions energy: -353.270 where: short stacking energy: -130.316 Base-Backbone interact. energy: -0.183 local terms energy: -130.528209 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -602.235480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.235480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.426021 (E_RNA) where: Base-Base interactions energy: -452.131 where: short stacking energy: -176.104 Base-Backbone interact. energy: -0.001 local terms energy: -150.294236 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -603.052175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.052175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.291292 (E_RNA) where: Base-Base interactions energy: -443.551 where: short stacking energy: -174.668 Base-Backbone interact. energy: -0.005 local terms energy: -161.016343 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -602.266936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.266936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.583167 (E_RNA) where: Base-Base interactions energy: -441.479 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.001 local terms energy: -161.103924 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -595.069304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.069304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.207769 (E_RNA) where: Base-Base interactions energy: -435.451 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.001 local terms energy: -159.755164 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -50.564 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: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -584.579229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.579229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.881572 (E_RNA) where: Base-Base interactions energy: -436.934 where: short stacking energy: -169.858 Base-Backbone interact. energy: -0.000 local terms energy: -147.947574 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -590.257076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.257076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.710743 (E_RNA) where: Base-Base interactions energy: -425.985 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.000 local terms energy: -164.897575 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -571.171143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.171143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.669473 (E_RNA) where: Base-Base interactions energy: -414.788 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.005 local terms energy: -156.877301 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -48.419 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: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -550.271942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.271942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.665114 (E_RNA) where: Base-Base interactions energy: -421.915 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.004 local terms energy: -128.746994 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -48.342 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: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -552.821787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.821787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.207237 (E_RNA) where: Base-Base interactions energy: -411.104 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.016 local terms energy: -142.087425 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -50.002 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: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -484.597448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.597448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.188588 (E_RNA) where: Base-Base interactions energy: -356.236 where: short stacking energy: -131.521 Base-Backbone interact. energy: 3.689 local terms energy: -133.641263 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -607.035009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.035009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.210308 (E_RNA) where: Base-Base interactions energy: -442.834 where: short stacking energy: -172.522 Base-Backbone interact. energy: -0.002 local terms energy: -164.849619 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -596.437224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.437224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.891981 (E_RNA) where: Base-Base interactions energy: -434.521 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.002 local terms energy: -165.662374 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -602.403234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.403234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.516911 (E_RNA) where: Base-Base interactions energy: -444.397 where: short stacking energy: -169.984 Base-Backbone interact. energy: -0.000 local terms energy: -158.119267 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -50.722 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: 404 Temperature: 1.050000 Total energy: -594.449465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.449465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.870028 (E_RNA) where: Base-Base interactions energy: -441.247 where: short stacking energy: -171.066 Base-Backbone interact. energy: -0.240 local terms energy: -153.383253 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -52.295 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: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -584.572615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.572615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.924558 (E_RNA) where: Base-Base interactions energy: -434.313 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.001 local terms energy: -150.610526 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -49.944 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: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -578.045633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.045633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.886996 (E_RNA) where: Base-Base interactions energy: -420.918 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.014 local terms energy: -157.954998 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -51.726 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: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -558.916588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.916588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.698539 (E_RNA) where: Base-Base interactions energy: -408.089 where: short stacking energy: -151.651 Base-Backbone interact. energy: -0.395 local terms energy: -151.214961 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -48.353 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: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -563.943005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.943005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.325481 (E_RNA) where: Base-Base interactions energy: -419.401 where: short stacking energy: -156.473 Base-Backbone interact. energy: -0.001 local terms energy: -144.923672 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -49.008 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: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -543.519307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.519307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.998088 (E_RNA) where: Base-Base interactions energy: -405.155 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.218 local terms energy: -138.624638 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -47.744 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: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -477.774271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.774271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.353128 (E_RNA) where: Base-Base interactions energy: -360.868 where: short stacking energy: -136.895 Base-Backbone interact. energy: 0.287 local terms energy: -117.772045 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -607.223215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.223215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.543299 (E_RNA) where: Base-Base interactions energy: -439.334 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.212 local terms energy: -167.996643 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -598.993319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.993319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.274097 (E_RNA) where: Base-Base interactions energy: -442.380 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.123 local terms energy: -156.771270 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -600.965029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.965029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.192011 (E_RNA) where: Base-Base interactions energy: -441.577 where: short stacking energy: -174.598 Base-Backbone interact. energy: -0.006 local terms energy: -163.634995 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -590.882259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.882259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.302807 (E_RNA) where: Base-Base interactions energy: -435.427 where: short stacking energy: -167.067 Base-Backbone interact. energy: -0.002 local terms energy: -155.873896 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -50.751 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: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -591.636618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.636618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.831361 (E_RNA) where: Base-Base interactions energy: -429.250 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.897 local terms energy: -161.683862 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -50.030 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: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -564.463351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.463351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.913029 (E_RNA) where: Base-Base interactions energy: -429.579 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.579 local terms energy: -134.754637 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -559.645107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.645107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.245484 (E_RNA) where: Base-Base interactions energy: -418.010 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.002 local terms energy: -142.233571 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -548.468348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.468348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.178459 (E_RNA) where: Base-Base interactions energy: -413.311 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.012 local terms energy: -135.854618 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -561.627971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.627971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.447423 (E_RNA) where: Base-Base interactions energy: -410.064 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.002 local terms energy: -152.957412 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -439.047484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.047484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.202015 (E_RNA) where: Base-Base interactions energy: -345.504 where: short stacking energy: -126.221 Base-Backbone interact. energy: 1.277 local terms energy: -99.974784 where: bonds (distance) C4'-P energy: -8.852 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -612.365591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.365591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.444434 (E_RNA) where: Base-Base interactions energy: -438.703 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.000 local terms energy: -173.740895 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -610.837170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.837170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.060219 (E_RNA) where: Base-Base interactions energy: -445.363 where: short stacking energy: -173.960 Base-Backbone interact. energy: -0.001 local terms energy: -165.696558 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -50.680 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: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -588.721846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.721846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.133963 (E_RNA) where: Base-Base interactions energy: -434.190 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.004 local terms energy: -154.939601 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -585.538550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.538550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.032575 (E_RNA) where: Base-Base interactions energy: -436.664 where: short stacking energy: -172.850 Base-Backbone interact. energy: -0.006 local terms energy: -149.361981 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -570.858542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.858542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.423310 (E_RNA) where: Base-Base interactions energy: -412.505 where: short stacking energy: -149.560 Base-Backbone interact. energy: -0.034 local terms energy: -158.883590 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -573.574463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.574463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.912342 (E_RNA) where: Base-Base interactions energy: -420.114 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.003 local terms energy: -153.796291 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -48.018 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: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -571.236856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.236856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.484464 (E_RNA) where: Base-Base interactions energy: -428.455 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.123 local terms energy: -142.905975 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -574.271440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.271440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.475484 (E_RNA) where: Base-Base interactions energy: -425.991 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.304 local terms energy: -148.659126 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -559.544897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.544897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.782892 (E_RNA) where: Base-Base interactions energy: -416.594 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.018 local terms energy: -143.931224 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.238 (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: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -463.404278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.404278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.188053 (E_RNA) where: Base-Base interactions energy: -349.460 where: short stacking energy: -124.434 Base-Backbone interact. energy: 4.525 local terms energy: -121.253196 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -607.904077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.904077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.131541 (E_RNA) where: Base-Base interactions energy: -438.206 where: short stacking energy: -168.464 Base-Backbone interact. energy: -0.002 local terms energy: -169.923766 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -49.912 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: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -595.332158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.332158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.421673 (E_RNA) where: Base-Base interactions energy: -438.535 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.158 local terms energy: -156.728471 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -45.541 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: 407 Temperature: 1.000000 Total energy: -600.870554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.870554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.893974 (E_RNA) where: Base-Base interactions energy: -446.329 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.001 local terms energy: -154.563883 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -49.029 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: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -585.564669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.564669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.854633 (E_RNA) where: Base-Base interactions energy: -430.150 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.240 local terms energy: -155.464826 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -50.420 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: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -580.798916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.798916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.036423 (E_RNA) where: Base-Base interactions energy: -418.178 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.010 local terms energy: -162.848885 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -53.296 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: 407 Temperature: 1.150000 Total energy: -575.649673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.649673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.068948 (E_RNA) where: Base-Base interactions energy: -420.550 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.000 local terms energy: -155.518080 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -50.410 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: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -574.283282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.283282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.524133 (E_RNA) where: Base-Base interactions energy: -421.768 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.083 local terms energy: -152.673636 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -563.879065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.879065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.634273 (E_RNA) where: Base-Base interactions energy: -418.107 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.001 local terms energy: -147.339321 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -570.109847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.109847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.362552 (E_RNA) where: Base-Base interactions energy: -420.424 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.003 local terms energy: -149.936343 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -47.416 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: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -454.894700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.894700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.849387 (E_RNA) where: Base-Base interactions energy: -339.422 where: short stacking energy: -128.389 Base-Backbone interact. energy: 3.348 local terms energy: -122.775644 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -610.814659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.814659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.068738 (E_RNA) where: Base-Base interactions energy: -445.480 where: short stacking energy: -175.821 Base-Backbone interact. energy: -0.000 local terms energy: -165.626876 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -601.303164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.303164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.501331 (E_RNA) where: Base-Base interactions energy: -442.272 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.000 local terms energy: -159.229369 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -49.081 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: 408 Temperature: 1.000000 Total energy: -594.651006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.651006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.804353 (E_RNA) where: Base-Base interactions energy: -432.646 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.300 local terms energy: -161.858632 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -587.320433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.320433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.409836 (E_RNA) where: Base-Base interactions energy: -429.885 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.003 local terms energy: -157.521210 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -591.369016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.369016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.640702 (E_RNA) where: Base-Base interactions energy: -434.069 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.202 local terms energy: -157.370186 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.236 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: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -575.469660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.469660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.709729 (E_RNA) where: Base-Base interactions energy: -424.973 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.002 local terms energy: -151.047261 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -564.920329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.920329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.426633 (E_RNA) where: Base-Base interactions energy: -423.033 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.004 local terms energy: -142.389702 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -48.974 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: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -561.362596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.362596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.697550 (E_RNA) where: Base-Base interactions energy: -409.414 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.286 local terms energy: -151.997926 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -50.623 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: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -563.530932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.530932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.061032 (E_RNA) where: Base-Base interactions energy: -417.208 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.164 local terms energy: -146.688572 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -465.319678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.319678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.792507 (E_RNA) where: Base-Base interactions energy: -349.966 where: short stacking energy: -129.326 Base-Backbone interact. energy: -1.510 local terms energy: -117.315795 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -606.077207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.077207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.224575 (E_RNA) where: Base-Base interactions energy: -445.504 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.003 local terms energy: -160.717123 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.786 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: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -598.771948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.771948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.790625 (E_RNA) where: Base-Base interactions energy: -444.839 where: short stacking energy: -174.617 Base-Backbone interact. energy: -0.127 local terms energy: -153.825348 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.152 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: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -602.984570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.984570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.152608 (E_RNA) where: Base-Base interactions energy: -445.210 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.000 local terms energy: -157.942408 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -49.296 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: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -588.875364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.875364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.040787 (E_RNA) where: Base-Base interactions energy: -438.034 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.023 local terms energy: -150.983168 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -585.808313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.808313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.311236 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.001 local terms energy: -152.099680 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -569.790928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.790928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.294417 (E_RNA) where: Base-Base interactions energy: -428.732 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.002 local terms energy: -144.055282 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.495 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -569.032827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.032827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.494030 (E_RNA) where: Base-Base interactions energy: -412.989 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.146 local terms energy: -156.358818 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -560.453798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.453798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.940259 (E_RNA) where: Base-Base interactions energy: -416.696 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.001 local terms energy: -144.243861 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -549.185393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.185393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.113113 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.187 local terms energy: -139.373427 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -48.836 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: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -439.397551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.397551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.728278 (E_RNA) where: Base-Base interactions energy: -325.294 where: short stacking energy: -118.967 Base-Backbone interact. energy: -0.420 local terms energy: -117.014266 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 3.331 (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: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -602.110331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.110331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.398420 (E_RNA) where: Base-Base interactions energy: -439.782 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.122 local terms energy: -163.021341 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -609.716049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.716049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.792032 (E_RNA) where: Base-Base interactions energy: -441.399 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.005 local terms energy: -168.388749 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -597.818248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.818248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.838854 (E_RNA) where: Base-Base interactions energy: -435.818 where: short stacking energy: -171.915 Base-Backbone interact. energy: -0.040 local terms energy: -162.092947 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -589.671998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.671998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.033599 (E_RNA) where: Base-Base interactions energy: -434.537 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.014 local terms energy: -155.482388 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -579.342562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.342562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.462947 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.003 local terms energy: -150.310703 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -583.347801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.347801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.531219 (E_RNA) where: Base-Base interactions energy: -440.079 where: short stacking energy: -171.494 Base-Backbone interact. energy: -0.001 local terms energy: -144.262080 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -581.145104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.145104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.470373 (E_RNA) where: Base-Base interactions energy: -431.487 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.006 local terms energy: -149.977542 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -561.185399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.185399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.331314 (E_RNA) where: Base-Base interactions energy: -420.713 where: short stacking energy: -159.167 Base-Backbone interact. energy: 1.975 local terms energy: -142.594253 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -545.360628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.360628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.704064 (E_RNA) where: Base-Base interactions energy: -411.175 where: short stacking energy: -153.165 Base-Backbone interact. energy: -0.002 local terms energy: -134.526727 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -433.472837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.472837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.692378 (E_RNA) where: Base-Base interactions energy: -330.557 where: short stacking energy: -119.023 Base-Backbone interact. energy: -0.115 local terms energy: -114.020994 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 11.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -600.454819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.454819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.600959 (E_RNA) where: Base-Base interactions energy: -443.453 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.043 local terms energy: -157.382925 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -52.568 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -606.032918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.032918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.116009 (E_RNA) where: Base-Base interactions energy: -441.791 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.220 local terms energy: -164.105044 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -594.234557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.234557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.538887 (E_RNA) where: Base-Base interactions energy: -430.105 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.002 local terms energy: -164.431865 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -593.489785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.489785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.998007 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.001 local terms energy: -158.715100 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -50.848 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: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -576.450249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.450249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.993394 (E_RNA) where: Base-Base interactions energy: -425.883 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.042 local terms energy: -151.068226 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -576.281320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.281320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.373632 (E_RNA) where: Base-Base interactions energy: -423.243 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.006 local terms energy: -153.124830 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -564.923631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.923631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.007573 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.292 local terms energy: -145.775264 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -49.236 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: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -567.550330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.550330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.902832 (E_RNA) where: Base-Base interactions energy: -421.294 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.001 local terms energy: -146.607762 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -49.846 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: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -564.129284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.129284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.352019 (E_RNA) where: Base-Base interactions energy: -411.938 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.593 local terms energy: -151.821150 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -51.133 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: 411 Temperature: 1.350000 Total energy: -443.885735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.885735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.272014 (E_RNA) where: Base-Base interactions energy: -311.224 where: short stacking energy: -113.784 Base-Backbone interact. energy: -0.049 local terms energy: -137.999090 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -615.342430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.342430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.395757 (E_RNA) where: Base-Base interactions energy: -446.497 where: short stacking energy: -172.572 Base-Backbone interact. energy: -0.001 local terms energy: -168.897296 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -52.052 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: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -598.404481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.404481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.684947 (E_RNA) where: Base-Base interactions energy: -444.733 where: short stacking energy: -173.636 Base-Backbone interact. energy: -0.004 local terms energy: -154.398974 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -597.367983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.367983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.616787 (E_RNA) where: Base-Base interactions energy: -445.319 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.001 local terms energy: -152.297367 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -596.390669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.390669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.437121 (E_RNA) where: Base-Base interactions energy: -436.907 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.002 local terms energy: -159.527640 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -48.815 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: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -583.828765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.828765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.033780 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.001 local terms energy: -162.468096 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -575.953145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.953145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.304146 (E_RNA) where: Base-Base interactions energy: -428.285 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.865 local terms energy: -147.154746 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -565.113428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.113428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.223145 (E_RNA) where: Base-Base interactions energy: -423.587 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.003 local terms energy: -141.633119 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -556.376991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.376991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.838297 (E_RNA) where: Base-Base interactions energy: -409.356 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.590 local terms energy: -146.891901 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -45.284 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: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -438.049577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.049577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.004609 (E_RNA) where: Base-Base interactions energy: -332.771 where: short stacking energy: -122.386 Base-Backbone interact. energy: 1.802 local terms energy: -117.035962 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 9.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -540.541576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.541576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.037066 (E_RNA) where: Base-Base interactions energy: -404.892 where: short stacking energy: -154.266 Base-Backbone interact. energy: -0.001 local terms energy: -136.144897 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -48.151 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: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -605.646271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.646271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.742552 (E_RNA) where: Base-Base interactions energy: -441.743 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.001 local terms energy: -163.999261 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -599.436538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.436538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.569612 (E_RNA) where: Base-Base interactions energy: -432.714 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.016 local terms energy: -166.839813 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -595.932305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.932305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.196825 (E_RNA) where: Base-Base interactions energy: -438.218 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.003 local terms energy: -160.529246 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.553 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -583.344620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.344620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.559013 (E_RNA) where: Base-Base interactions energy: -429.036 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.003 local terms energy: -154.908238 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -585.048280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.048280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.494975 (E_RNA) where: Base-Base interactions energy: -437.580 where: short stacking energy: -172.267 Base-Backbone interact. energy: -0.001 local terms energy: -147.914120 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -49.652 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: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -573.962200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.962200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.317829 (E_RNA) where: Base-Base interactions energy: -433.713 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.125 local terms energy: -140.480373 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -567.978706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.978706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.218867 (E_RNA) where: Base-Base interactions energy: -424.509 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.002 local terms energy: -143.707666 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -49.259 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: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -557.968303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.968303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.250255 (E_RNA) where: Base-Base interactions energy: -412.562 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.001 local terms energy: -145.687189 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -46.782 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: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -425.777032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.777032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.615054 (E_RNA) where: Base-Base interactions energy: -309.454 where: short stacking energy: -114.405 Base-Backbone interact. energy: -0.186 local terms energy: -130.975257 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 14.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -544.698139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.698139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.825459 (E_RNA) where: Base-Base interactions energy: -403.941 where: short stacking energy: -150.372 Base-Backbone interact. energy: -0.046 local terms energy: -140.838874 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -45.921 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: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -604.707418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.707418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.123066 (E_RNA) where: Base-Base interactions energy: -436.604 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.817 local terms energy: -167.701626 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -50.559 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: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -592.975879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.975879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.556071 (E_RNA) where: Base-Base interactions energy: -434.561 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.006 local terms energy: -158.988461 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -52.314 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: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -604.611031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.611031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.822775 (E_RNA) where: Base-Base interactions energy: -440.957 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.001 local terms energy: -164.494303 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -590.968043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.968043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.556587 (E_RNA) where: Base-Base interactions energy: -439.286 where: short stacking energy: -171.682 Base-Backbone interact. energy: -0.002 local terms energy: -152.268834 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -586.888131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.888131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.123116 (E_RNA) where: Base-Base interactions energy: -440.268 where: short stacking energy: -172.336 Base-Backbone interact. energy: -0.007 local terms energy: -146.848059 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -47.513 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: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -573.312582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.312582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.595740 (E_RNA) where: Base-Base interactions energy: -421.618 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.581 local terms energy: -151.397138 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -570.629900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.629900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.258607 (E_RNA) where: Base-Base interactions energy: -422.994 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.122 local terms energy: -148.142851 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -573.036171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.036171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.422404 (E_RNA) where: Base-Base interactions energy: -418.292 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.043 local terms energy: -155.087176 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -49.256 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: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -562.162654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.162654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.552900 (E_RNA) where: Base-Base interactions energy: -427.391 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.279 local terms energy: -134.883217 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -417.334663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.334663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.272974 (E_RNA) where: Base-Base interactions energy: -307.155 where: short stacking energy: -106.957 Base-Backbone interact. energy: -0.021 local terms energy: -116.096620 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -606.640442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.640442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.144732 (E_RNA) where: Base-Base interactions energy: -441.689 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.292 local terms energy: -165.163640 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -49.899 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: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -607.823911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.823911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.997060 (E_RNA) where: Base-Base interactions energy: -447.704 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.126 local terms energy: -160.167497 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -51.599 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: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -596.307820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.307820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.509176 (E_RNA) where: Base-Base interactions energy: -431.456 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.042 local terms energy: -165.011837 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -594.444296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.444296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.823098 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.045 local terms energy: -159.147517 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -51.444 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: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -582.390764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.390764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.567815 (E_RNA) where: Base-Base interactions energy: -431.564 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.283 local terms energy: -150.721411 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -571.406596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.406596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.909165 (E_RNA) where: Base-Base interactions energy: -425.004 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.004 local terms energy: -146.901486 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -50.801 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: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -568.912473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.912473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.643217 (E_RNA) where: Base-Base interactions energy: -423.175 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.259 local terms energy: -146.209220 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -571.366378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.366378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.902581 (E_RNA) where: Base-Base interactions energy: -424.336 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.020 local terms energy: -147.546781 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -558.891392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.891392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.271476 (E_RNA) where: Base-Base interactions energy: -402.681 where: short stacking energy: -151.709 Base-Backbone interact. energy: -0.285 local terms energy: -156.305278 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -50.282 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: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -425.493538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.493538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.272495 (E_RNA) where: Base-Base interactions energy: -329.948 where: short stacking energy: -125.937 Base-Backbone interact. energy: 4.647 local terms energy: -102.971609 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 2.779 (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: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -615.817380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.817380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.916500 (E_RNA) where: Base-Base interactions energy: -452.544 where: short stacking energy: -174.465 Base-Backbone interact. energy: -0.002 local terms energy: -163.464906 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -606.768844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.768844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.905423 (E_RNA) where: Base-Base interactions energy: -447.118 where: short stacking energy: -173.239 Base-Backbone interact. energy: -0.002 local terms energy: -159.912352 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -603.318702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.318702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.770957 (E_RNA) where: Base-Base interactions energy: -438.845 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.007 local terms energy: -164.918948 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -50.230 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: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -593.147662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.147662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.534936 (E_RNA) where: Base-Base interactions energy: -431.988 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.004 local terms energy: -161.542208 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -48.728 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: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -578.698894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.698894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.867223 (E_RNA) where: Base-Base interactions energy: -443.034 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.002 local terms energy: -136.279536 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -574.207266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.207266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.369277 (E_RNA) where: Base-Base interactions energy: -421.685 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.004 local terms energy: -154.917282 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -562.222188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.222188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.670016 (E_RNA) where: Base-Base interactions energy: -412.785 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.001 local terms energy: -149.883967 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -46.129 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: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -566.469113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.469113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.349586 (E_RNA) where: Base-Base interactions energy: -421.368 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.003 local terms energy: -145.978909 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -554.119601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.119601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.443591 (E_RNA) where: Base-Base interactions energy: -409.513 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.011 local terms energy: -144.920075 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -48.585 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: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -434.429529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.429529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.271966 (E_RNA) where: Base-Base interactions energy: -328.717 where: short stacking energy: -115.354 Base-Backbone interact. energy: 7.591 local terms energy: -119.145977 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: 5.842 (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: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -615.603490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.603490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.659149 (E_RNA) where: Base-Base interactions energy: -442.823 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.042 local terms energy: -173.746809 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -604.987386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.987386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.068356 (E_RNA) where: Base-Base interactions energy: -436.763 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.044 local terms energy: -168.262255 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -595.447020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.447020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.740331 (E_RNA) where: Base-Base interactions energy: -431.438 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.000 local terms energy: -164.411100 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -593.158058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.158058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.440993 (E_RNA) where: Base-Base interactions energy: -427.631 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.042 local terms energy: -166.395633 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -579.453392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.453392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.729927 (E_RNA) where: Base-Base interactions energy: -424.001 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.003 local terms energy: -155.725940 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -573.005357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.005357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.260583 (E_RNA) where: Base-Base interactions energy: -422.885 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.043 local terms energy: -150.332357 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -46.861 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: 417 Temperature: 1.200000 Total energy: -568.446274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.446274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.813349 (E_RNA) where: Base-Base interactions energy: -422.285 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.002 local terms energy: -146.525897 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -49.916 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: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -560.475983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.475983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.775305 (E_RNA) where: Base-Base interactions energy: -418.151 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.002 local terms energy: -142.622044 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -47.140 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: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -546.507473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.507473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.957669 (E_RNA) where: Base-Base interactions energy: -406.202 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.616 local terms energy: -140.140256 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -421.154486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.154486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.937757 (E_RNA) where: Base-Base interactions energy: -308.421 where: short stacking energy: -115.362 Base-Backbone interact. energy: 0.171 local terms energy: -121.686882 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 8.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -609.546002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.546002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.610671 (E_RNA) where: Base-Base interactions energy: -451.334 where: short stacking energy: -177.958 Base-Backbone interact. energy: -0.043 local terms energy: -158.234319 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -51.061 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: 418 Temperature: 0.950000 Total energy: -609.293458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.293458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.326014 (E_RNA) where: Base-Base interactions energy: -450.897 where: short stacking energy: -173.864 Base-Backbone interact. energy: -0.156 local terms energy: -159.731089 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -595.323445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.323445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.605342 (E_RNA) where: Base-Base interactions energy: -434.987 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.003 local terms energy: -160.615467 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -49.802 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: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -586.665344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.665344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.072897 (E_RNA) where: Base-Base interactions energy: -439.211 where: short stacking energy: -172.118 Base-Backbone interact. energy: -0.006 local terms energy: -147.855700 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -590.762930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.762930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.170249 (E_RNA) where: Base-Base interactions energy: -420.606 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.001 local terms energy: -170.563360 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -576.598178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.598178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.810590 (E_RNA) where: Base-Base interactions energy: -422.038 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.006 local terms energy: -154.767561 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -51.724 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: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -579.023305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.023305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.417172 (E_RNA) where: Base-Base interactions energy: -426.413 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.003 local terms energy: -153.001346 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -555.354134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.354134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.553714 (E_RNA) where: Base-Base interactions energy: -421.802 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.005 local terms energy: -133.746648 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -551.484728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.484728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.635215 (E_RNA) where: Base-Base interactions energy: -410.836 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.616 local terms energy: -140.182599 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -48.054 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: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -402.432536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.432536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.986709 (E_RNA) where: Base-Base interactions energy: -288.461 where: short stacking energy: -110.614 Base-Backbone interact. energy: 0.685 local terms energy: -121.210328 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 6.554 (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: 419 Temperature: 0.900000 Total energy: -608.844625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.844625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.993257 (E_RNA) where: Base-Base interactions energy: -437.422 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.587 local terms energy: -170.983496 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -53.810 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: 419 Temperature: 0.950000 Total energy: -603.364945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.364945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.645783 (E_RNA) where: Base-Base interactions energy: -440.007 where: short stacking energy: -173.845 Base-Backbone interact. energy: -0.003 local terms energy: -163.636224 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -591.791967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.791967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.878362 (E_RNA) where: Base-Base interactions energy: -438.750 where: short stacking energy: -163.448 Base-Backbone interact. energy: 0.039 local terms energy: -153.167564 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -588.306067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.306067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.779650 (E_RNA) where: Base-Base interactions energy: -436.345 where: short stacking energy: -169.019 Base-Backbone interact. energy: 0.410 local terms energy: -152.844611 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -582.496664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.496664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.014438 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.294 local terms energy: -161.227533 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -583.931874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.931874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.144604 (E_RNA) where: Base-Base interactions energy: -433.343 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.001 local terms energy: -150.800706 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -48.739 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: 419 Temperature: 1.200000 Total energy: -574.760312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.760312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.388036 (E_RNA) where: Base-Base interactions energy: -434.872 where: short stacking energy: -172.735 Base-Backbone interact. energy: -0.243 local terms energy: -140.273125 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -567.124486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.124486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.229696 (E_RNA) where: Base-Base interactions energy: -424.613 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.005 local terms energy: -142.612511 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -558.177908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.177908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.898239 (E_RNA) where: Base-Base interactions energy: -412.797 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.001 local terms energy: -146.100439 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -432.520377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.520377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.289989 (E_RNA) where: Base-Base interactions energy: -318.999 where: short stacking energy: -109.669 Base-Backbone interact. energy: -0.091 local terms energy: -117.199894 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -602.999905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.999905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.326117 (E_RNA) where: Base-Base interactions energy: -438.885 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.003 local terms energy: -164.437959 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -50.813 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: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -609.499146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.499146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.541127 (E_RNA) where: Base-Base interactions energy: -446.672 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.123 local terms energy: -162.745413 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -605.389471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.389471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.799515 (E_RNA) where: Base-Base interactions energy: -434.841 where: short stacking energy: -172.188 Base-Backbone interact. energy: -0.043 local terms energy: -170.916234 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -593.400421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.400421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.618403 (E_RNA) where: Base-Base interactions energy: -428.575 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.001 local terms energy: -166.787630 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -585.240345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.240345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.370708 (E_RNA) where: Base-Base interactions energy: -423.328 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.001 local terms energy: -162.041929 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -573.537385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.537385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.969248 (E_RNA) where: Base-Base interactions energy: -426.335 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.002 local terms energy: -147.632301 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -579.851244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.851244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.210228 (E_RNA) where: Base-Base interactions energy: -416.218 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.001 local terms energy: -163.992069 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -47.634 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: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -567.845929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.845929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.004300 (E_RNA) where: Base-Base interactions energy: -420.294 where: short stacking energy: -161.974 Base-Backbone interact. energy: 0.339 local terms energy: -148.049139 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -46.325 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: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -554.870395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.870395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.275767 (E_RNA) where: Base-Base interactions energy: -425.093 where: short stacking energy: -161.458 Base-Backbone interact. energy: 0.812 local terms energy: -130.994883 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -46.834 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: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -428.430934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.430934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.369105 (E_RNA) where: Base-Base interactions energy: -325.651 where: short stacking energy: -127.104 Base-Backbone interact. energy: 3.265 local terms energy: -119.982501 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 13.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -606.232422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.232422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.417044 (E_RNA) where: Base-Base interactions energy: -436.953 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.001 local terms energy: -169.462338 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -601.193090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.193090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.405410 (E_RNA) where: Base-Base interactions energy: -437.493 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.005 local terms energy: -163.907547 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -605.186615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.186615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.407268 (E_RNA) where: Base-Base interactions energy: -437.822 where: short stacking energy: -171.459 Base-Backbone interact. energy: 1.382 local terms energy: -168.967369 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -589.766764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.766764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.924696 (E_RNA) where: Base-Base interactions energy: -432.822 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.008 local terms energy: -158.321238 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -580.994635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.994635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.428897 (E_RNA) where: Base-Base interactions energy: -425.921 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.004 local terms energy: -155.885376 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -580.451740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.451740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.615187 (E_RNA) where: Base-Base interactions energy: -428.147 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.412 local terms energy: -152.055849 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -49.416 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: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -574.424345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.424345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.798133 (E_RNA) where: Base-Base interactions energy: -425.916 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.575 local terms energy: -148.307649 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -50.234 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: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -563.926093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.926093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.386828 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -162.551 Base-Backbone interact. energy: 0.803 local terms energy: -145.523730 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -49.430 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: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -559.229043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.229043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.558561 (E_RNA) where: Base-Base interactions energy: -411.221 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.001 local terms energy: -148.337052 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -48.823 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: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -399.949626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.949626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.215422 (E_RNA) where: Base-Base interactions energy: -306.101 where: short stacking energy: -119.564 Base-Backbone interact. energy: 5.397 local terms energy: -115.511151 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 16.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -608.861731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.861731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.888192 (E_RNA) where: Base-Base interactions energy: -446.121 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.042 local terms energy: -162.725319 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -51.250 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: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -607.091699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.091699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.163751 (E_RNA) where: Base-Base interactions energy: -445.500 where: short stacking energy: -175.655 Base-Backbone interact. energy: -0.002 local terms energy: -161.661785 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -596.296846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.296846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.796901 (E_RNA) where: Base-Base interactions energy: -436.566 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.001 local terms energy: -160.230170 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -584.780298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.780298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.069726 (E_RNA) where: Base-Base interactions energy: -437.399 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.002 local terms energy: -147.668866 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -49.297 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: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -590.305813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.305813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.518847 (E_RNA) where: Base-Base interactions energy: -436.891 where: short stacking energy: -174.461 Base-Backbone interact. energy: -0.001 local terms energy: -153.715392 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -590.757805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.757805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.004644 (E_RNA) where: Base-Base interactions energy: -441.294 where: short stacking energy: -173.708 Base-Backbone interact. energy: -0.577 local terms energy: -149.133896 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -49.817 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: 422 Temperature: 1.200000 Total energy: -572.451933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.451933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.864244 (E_RNA) where: Base-Base interactions energy: -427.584 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.001 local terms energy: -145.278699 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -47.689 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: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -560.326279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.326279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.789832 (E_RNA) where: Base-Base interactions energy: -415.792 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.002 local terms energy: -144.995838 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -48.840 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: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -556.446406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.446406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.203669 (E_RNA) where: Base-Base interactions energy: -408.798 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.052 local terms energy: -148.354214 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -49.094 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: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -393.137714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.137714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.650946 (E_RNA) where: Base-Base interactions energy: -315.478 where: short stacking energy: -107.215 Base-Backbone interact. energy: 2.043 local terms energy: -92.216511 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -9.715 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 12.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -608.477420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.477420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.646564 (E_RNA) where: Base-Base interactions energy: -444.590 where: short stacking energy: -170.648 Base-Backbone interact. energy: -0.000 local terms energy: -164.056105 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -51.179 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: 423 Temperature: 0.950000 Total energy: -600.137419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.137419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.312862 (E_RNA) where: Base-Base interactions energy: -439.891 where: short stacking energy: -171.449 Base-Backbone interact. energy: -0.000 local terms energy: -160.421730 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -49.299 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: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -607.586707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.586707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.776533 (E_RNA) where: Base-Base interactions energy: -444.281 where: short stacking energy: -171.536 Base-Backbone interact. energy: -0.000 local terms energy: -163.494838 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -587.327933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.327933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.742489 (E_RNA) where: Base-Base interactions energy: -432.396 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.012 local terms energy: -155.334602 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -51.332 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: 423 Temperature: 1.100000 Total energy: -578.330215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.330215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.739272 (E_RNA) where: Base-Base interactions energy: -437.308 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.199 local terms energy: -141.754540 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -569.289694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.289694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.656786 (E_RNA) where: Base-Base interactions energy: -419.536 where: short stacking energy: -155.964 Base-Backbone interact. energy: -0.028 local terms energy: -150.092803 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -569.802740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.802740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.036554 (E_RNA) where: Base-Base interactions energy: -417.255 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.002 local terms energy: -152.779180 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -50.781 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: 423 Temperature: 1.250000 Total energy: -560.866265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.866265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.084773 (E_RNA) where: Base-Base interactions energy: -414.155 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.042 local terms energy: -146.887894 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -49.005 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: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -543.442252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.442252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.802042 (E_RNA) where: Base-Base interactions energy: -401.171 where: short stacking energy: -150.252 Base-Backbone interact. energy: -0.000 local terms energy: -142.630852 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -369.925407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.925407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.576385 (E_RNA) where: Base-Base interactions energy: -279.516 where: short stacking energy: -109.184 Base-Backbone interact. energy: -0.707 local terms energy: -106.352709 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 16.651 (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: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -618.217446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.217446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.298886 (E_RNA) where: Base-Base interactions energy: -449.410 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.008 local terms energy: -168.880810 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -595.214880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.214880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.361007 (E_RNA) where: Base-Base interactions energy: -430.358 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.004 local terms energy: -164.998641 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -598.984632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.984632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.411041 (E_RNA) where: Base-Base interactions energy: -434.232 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.216 local terms energy: -164.962578 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -50.699 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: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -592.078154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.078154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.178253 (E_RNA) where: Base-Base interactions energy: -433.837 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.004 local terms energy: -158.337743 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -580.147736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.147736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.260970 (E_RNA) where: Base-Base interactions energy: -429.314 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.004 local terms energy: -150.942796 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -48.362 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: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -579.154396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.154396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.520492 (E_RNA) where: Base-Base interactions energy: -424.877 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.001 local terms energy: -155.352803 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -562.220255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.220255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.777419 (E_RNA) where: Base-Base interactions energy: -414.500 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.001 local terms energy: -148.276553 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -47.734 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: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -559.863404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.863404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.979537 (E_RNA) where: Base-Base interactions energy: -416.015 where: short stacking energy: -159.495 Base-Backbone interact. energy: -0.002 local terms energy: -143.962208 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.975 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: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -548.051800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.051800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.194976 (E_RNA) where: Base-Base interactions energy: -409.035 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.002 local terms energy: -139.157359 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -47.431 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: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -392.666392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.666392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.682126 (E_RNA) where: Base-Base interactions energy: -272.456 where: short stacking energy: -106.863 Base-Backbone interact. energy: -0.207 local terms energy: -129.018472 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 9.016 (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: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -605.890958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.890958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.198742 (E_RNA) where: Base-Base interactions energy: -441.267 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.001 local terms energy: -164.930398 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -51.272 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: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -609.443460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.443460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.588136 (E_RNA) where: Base-Base interactions energy: -439.671 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.000 local terms energy: -169.917248 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -594.463398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.463398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.998609 (E_RNA) where: Base-Base interactions energy: -432.999 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.001 local terms energy: -161.999470 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -581.225033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.225033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.360666 (E_RNA) where: Base-Base interactions energy: -434.765 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.043 local terms energy: -146.552716 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -583.104372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.104372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.253243 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.004 local terms energy: -149.079715 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -574.204244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.204244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.359589 (E_RNA) where: Base-Base interactions energy: -426.790 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.002 local terms energy: -147.566992 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -48.325 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: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -578.260885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.260885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.561182 (E_RNA) where: Base-Base interactions energy: -434.925 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.280 local terms energy: -143.356140 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -45.650 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: 425 Temperature: 1.250000 Total energy: -568.948725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.948725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.147675 (E_RNA) where: Base-Base interactions energy: -414.796 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.001 local terms energy: -154.350941 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -540.774694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.774694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.054965 (E_RNA) where: Base-Base interactions energy: -411.305 where: short stacking energy: -156.363 Base-Backbone interact. energy: -0.004 local terms energy: -129.746281 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -47.415 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: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -392.687025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.687025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.492134 (E_RNA) where: Base-Base interactions energy: -296.085 where: short stacking energy: -109.872 Base-Backbone interact. energy: -0.304 local terms energy: -102.103214 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -611.539852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.539852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.617732 (E_RNA) where: Base-Base interactions energy: -448.385 where: short stacking energy: -173.597 Base-Backbone interact. energy: -0.000 local terms energy: -163.232213 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -50.045 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: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -599.932532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.932532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.028422 (E_RNA) where: Base-Base interactions energy: -442.638 where: short stacking energy: -172.415 Base-Backbone interact. energy: -0.003 local terms energy: -157.387814 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -49.538 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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -579.940179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.940179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.275034 (E_RNA) where: Base-Base interactions energy: -426.448 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.028 local terms energy: -153.798178 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -585.574924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.574924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.756294 (E_RNA) where: Base-Base interactions energy: -433.957 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.001 local terms energy: -153.460527 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -588.735039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.735039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.931332 (E_RNA) where: Base-Base interactions energy: -428.681 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.000 local terms energy: -160.249416 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -583.373060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.373060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.960933 (E_RNA) where: Base-Base interactions energy: -434.011 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.001 local terms energy: -149.949747 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -51.966 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: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -573.336388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.497355 (E_RNA) where: Base-Base interactions energy: -425.288 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.001 local terms energy: -148.208034 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -561.536077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.536077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.716071 (E_RNA) where: Base-Base interactions energy: -409.170 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.335 local terms energy: -152.211139 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -531.047581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.047581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.386484 (E_RNA) where: Base-Base interactions energy: -392.308 where: short stacking energy: -143.206 Base-Backbone interact. energy: -0.028 local terms energy: -139.050319 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -46.726 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: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -387.616190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.616190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.868877 (E_RNA) where: Base-Base interactions energy: -285.819 where: short stacking energy: -107.068 Base-Backbone interact. energy: 2.340 local terms energy: -115.390288 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 11.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -610.437917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.437917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.612123 (E_RNA) where: Base-Base interactions energy: -443.533 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.005 local terms energy: -167.073888 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -52.870 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: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -610.529398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.529398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.613712 (E_RNA) where: Base-Base interactions energy: -439.704 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.006 local terms energy: -170.903052 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -595.914617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.914617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.127057 (E_RNA) where: Base-Base interactions energy: -438.989 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.080 local terms energy: -157.057949 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -49.282 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: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -594.376076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.376076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.698461 (E_RNA) where: Base-Base interactions energy: -434.219 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.042 local terms energy: -160.437641 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -578.791781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.791781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.994361 (E_RNA) where: Base-Base interactions energy: -426.109 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.453 local terms energy: -154.135255 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -579.312044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.312044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.360490 (E_RNA) where: Base-Base interactions energy: -424.486 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.002 local terms energy: -154.872254 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -50.507 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: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -571.644966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.644966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.247928 (E_RNA) where: Base-Base interactions energy: -409.647 where: short stacking energy: -152.738 Base-Backbone interact. energy: -0.576 local terms energy: -162.024670 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -557.226902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.226902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.337742 (E_RNA) where: Base-Base interactions energy: -413.113 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.014 local terms energy: -144.210954 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -49.483 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: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -569.392762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.392762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.612725 (E_RNA) where: Base-Base interactions energy: -411.598 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.031 local terms energy: -157.983539 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -379.642948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.642948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.719815 (E_RNA) where: Base-Base interactions energy: -281.177 where: short stacking energy: -94.645 Base-Backbone interact. energy: -0.599 local terms energy: -106.943885 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 9.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -613.135376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.135376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.198386 (E_RNA) where: Base-Base interactions energy: -444.971 where: short stacking energy: -174.219 Base-Backbone interact. energy: -0.003 local terms energy: -168.224110 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -611.950905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.950905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.144201 (E_RNA) where: Base-Base interactions energy: -448.367 where: short stacking energy: -170.720 Base-Backbone interact. energy: -0.001 local terms energy: -163.776143 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -601.095073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.095073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.322101 (E_RNA) where: Base-Base interactions energy: -436.000 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.001 local terms energy: -165.321147 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -50.757 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: 428 Temperature: 1.050000 Total energy: -586.599024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.599024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.848024 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -173.262 Base-Backbone interact. energy: -0.002 local terms energy: -147.118250 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.373 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: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -575.667879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.667879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.895303 (E_RNA) where: Base-Base interactions energy: -422.050 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.001 local terms energy: -153.844700 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -577.889230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.889230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.082674 (E_RNA) where: Base-Base interactions energy: -427.822 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.242 local terms energy: -150.424109 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -565.976073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.976073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.120604 (E_RNA) where: Base-Base interactions energy: -422.210 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.009 local terms energy: -144.341465 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -568.515796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.515796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.971172 (E_RNA) where: Base-Base interactions energy: -420.669 where: short stacking energy: -155.116 Base-Backbone interact. energy: 0.045 local terms energy: -148.347542 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -48.094 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: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -561.579174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.579174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.739059 (E_RNA) where: Base-Base interactions energy: -414.670 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.002 local terms energy: -147.067156 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -46.635 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: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -375.308050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.308050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.484195 (E_RNA) where: Base-Base interactions energy: -279.686 where: short stacking energy: -110.680 Base-Backbone interact. energy: 5.351 local terms energy: -113.148929 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 12.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -603.276037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.276037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.524475 (E_RNA) where: Base-Base interactions energy: -437.806 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.006 local terms energy: -165.712655 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -610.377733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.377733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.599497 (E_RNA) where: Base-Base interactions energy: -444.037 where: short stacking energy: -170.595 Base-Backbone interact. energy: -0.001 local terms energy: -166.562233 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -599.476938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.476938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.980448 (E_RNA) where: Base-Base interactions energy: -437.588 where: short stacking energy: -177.388 Base-Backbone interact. energy: -0.124 local terms energy: -164.041257 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -587.728641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.728641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.158909 (E_RNA) where: Base-Base interactions energy: -425.062 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.280 local terms energy: -162.817007 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.377 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: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -574.356213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.356213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.486274 (E_RNA) where: Base-Base interactions energy: -426.519 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.001 local terms energy: -147.965929 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -576.662216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.662216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.230722 (E_RNA) where: Base-Base interactions energy: -427.556 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.002 local terms energy: -149.673325 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -566.279616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.279616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.763200 (E_RNA) where: Base-Base interactions energy: -417.379 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.075 local terms energy: -149.309265 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -46.908 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: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -570.770884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.770884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.507698 (E_RNA) where: Base-Base interactions energy: -422.543 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.005 local terms energy: -148.959823 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -51.216 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: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -547.608279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.608279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.189704 (E_RNA) where: Base-Base interactions energy: -410.422 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.007 local terms energy: -137.760871 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -47.060 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: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -364.111766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.111766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.141762 (E_RNA) where: Base-Base interactions energy: -274.866 where: short stacking energy: -111.684 Base-Backbone interact. energy: -0.008 local terms energy: -103.267617 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 14.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -611.533415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.533415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.595790 (E_RNA) where: Base-Base interactions energy: -441.739 where: short stacking energy: -169.841 Base-Backbone interact. energy: 0.102 local terms energy: -169.958496 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -50.702 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: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -596.927697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.927697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.121408 (E_RNA) where: Base-Base interactions energy: -439.924 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.000 local terms energy: -157.196870 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -596.426992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.426992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.661397 (E_RNA) where: Base-Base interactions energy: -442.480 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.067 local terms energy: -154.434113 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.234 (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: 430 Temperature: 1.050000 Total energy: -585.344321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.344321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.440193 (E_RNA) where: Base-Base interactions energy: -435.496 where: short stacking energy: -170.825 Base-Backbone interact. energy: -0.002 local terms energy: -149.941929 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -49.195 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: 430 Temperature: 1.100000 Total energy: -589.901518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.901518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.082937 (E_RNA) where: Base-Base interactions energy: -432.883 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.001 local terms energy: -157.199620 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -585.037884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.037884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.422064 (E_RNA) where: Base-Base interactions energy: -421.801 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.125 local terms energy: -163.495649 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -49.950 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: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -573.481145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.481145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.724577 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.001 local terms energy: -152.004682 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -558.227061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.227061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.511993 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.003 local terms energy: -138.804669 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -51.469 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: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -551.969777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.969777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.236227 (E_RNA) where: Base-Base interactions energy: -412.025 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.005 local terms energy: -140.206545 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -368.587271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.587271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.241081 (E_RNA) where: Base-Base interactions energy: -261.084 where: short stacking energy: -100.872 Base-Backbone interact. energy: -0.418 local terms energy: -117.739521 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 10.654 (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: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -603.683501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.683501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.033293 (E_RNA) where: Base-Base interactions energy: -445.614 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.000 local terms energy: -158.418845 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.270 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: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -597.748216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.748216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.231966 (E_RNA) where: Base-Base interactions energy: -440.321 where: short stacking energy: -171.157 Base-Backbone interact. energy: -0.004 local terms energy: -158.078256 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -593.253795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.253795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.357885 (E_RNA) where: Base-Base interactions energy: -442.736 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.002 local terms energy: -150.619923 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -48.805 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: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -587.340346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.340346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.707307 (E_RNA) where: Base-Base interactions energy: -429.220 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.002 local terms energy: -158.484826 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -50.624 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: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -582.205235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.205235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.549292 (E_RNA) where: Base-Base interactions energy: -435.095 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.122 local terms energy: -147.332463 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -571.516522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.516522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.741146 (E_RNA) where: Base-Base interactions energy: -422.159 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.012 local terms energy: -149.569603 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -48.460 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: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -577.633415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.633415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.786548 (E_RNA) where: Base-Base interactions energy: -423.172 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.002 local terms energy: -154.612965 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -47.749 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: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -555.361357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.361357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.614348 (E_RNA) where: Base-Base interactions energy: -408.735 where: short stacking energy: -152.381 Base-Backbone interact. energy: -0.001 local terms energy: -146.878443 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.730 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: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -549.731310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.731310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.157647 (E_RNA) where: Base-Base interactions energy: -412.790 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.161 local terms energy: -137.206701 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -48.640 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: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -374.929072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.929072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.707167 (E_RNA) where: Base-Base interactions energy: -271.772 where: short stacking energy: -108.118 Base-Backbone interact. energy: 0.144 local terms energy: -111.079559 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 7.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -611.139312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.139312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.322197 (E_RNA) where: Base-Base interactions energy: -442.290 where: short stacking energy: -170.797 Base-Backbone interact. energy: -0.211 local terms energy: -168.820780 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -606.093369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.093369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.229442 (E_RNA) where: Base-Base interactions energy: -442.206 where: short stacking energy: -169.703 Base-Backbone interact. energy: -0.281 local terms energy: -164.177470 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -588.956768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.956768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.531343 (E_RNA) where: Base-Base interactions energy: -438.447 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.044 local terms energy: -151.040076 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -597.938762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.938762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.998766 (E_RNA) where: Base-Base interactions energy: -438.797 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.000 local terms energy: -159.201020 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -48.922 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: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -574.334969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.334969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.628069 (E_RNA) where: Base-Base interactions energy: -430.704 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.003 local terms energy: -144.589817 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.293 (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: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -564.599024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.599024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.100085 (E_RNA) where: Base-Base interactions energy: -419.152 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.256 local terms energy: -145.692808 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -48.332 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: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -568.542088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.542088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.279425 (E_RNA) where: Base-Base interactions energy: -416.305 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.000 local terms energy: -152.974289 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -49.203 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: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -570.523676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.523676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.909154 (E_RNA) where: Base-Base interactions energy: -421.910 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.001 local terms energy: -148.998090 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -554.353652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.353652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.205233 (E_RNA) where: Base-Base interactions energy: -410.649 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.014 local terms energy: -145.284832 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -349.839219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.839219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.588367 (E_RNA) where: Base-Base interactions energy: -268.664 where: short stacking energy: -104.251 Base-Backbone interact. energy: 1.360 local terms energy: -92.284482 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 9.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -611.041168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.041168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.212585 (E_RNA) where: Base-Base interactions energy: -444.002 where: short stacking energy: -172.663 Base-Backbone interact. energy: -0.041 local terms energy: -167.169471 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -51.294 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: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -600.158569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.158569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.342040 (E_RNA) where: Base-Base interactions energy: -433.437 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.009 local terms energy: -166.896441 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -592.791678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.791678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.923320 (E_RNA) where: Base-Base interactions energy: -436.477 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.007 local terms energy: -156.439702 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -49.160 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: 433 Temperature: 1.050000 Total energy: -587.908156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.908156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.228228 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.168 local terms energy: -159.701731 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -584.905141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.905141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.148905 (E_RNA) where: Base-Base interactions energy: -438.862 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.294 local terms energy: -146.311737 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -575.362470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.362470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.698810 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.050 local terms energy: -146.408261 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -45.321 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: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -567.220567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.220567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.465279 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.001 local terms energy: -142.892466 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -45.698 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: 433 Temperature: 1.250000 Total energy: -558.279510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.279510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.637394 (E_RNA) where: Base-Base interactions energy: -415.918 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.297 local terms energy: -142.422942 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -558.156046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.156046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.311504 (E_RNA) where: Base-Base interactions energy: -421.059 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.006 local terms energy: -137.246747 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -368.974746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.974746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.896489 (E_RNA) where: Base-Base interactions energy: -269.242 where: short stacking energy: -90.617 Base-Backbone interact. energy: 0.712 local terms energy: -105.366294 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -601.752307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.752307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.193406 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -173.572 Base-Backbone interact. energy: -0.587 local terms energy: -162.352669 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -50.963 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: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -599.101313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.101313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.329639 (E_RNA) where: Base-Base interactions energy: -438.061 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.391 local terms energy: -160.877181 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -589.973287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.973287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.259704 (E_RNA) where: Base-Base interactions energy: -434.598 where: short stacking energy: -166.504 Base-Backbone interact. energy: -0.673 local terms energy: -155.767042 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -588.452494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.452494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.698262 (E_RNA) where: Base-Base interactions energy: -434.248 where: short stacking energy: -170.308 Base-Backbone interact. energy: -0.000 local terms energy: -154.450028 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -578.452808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.452808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.705914 (E_RNA) where: Base-Base interactions energy: -428.119 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.002 local terms energy: -150.584906 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -50.194 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: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -576.910392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.910392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.388719 (E_RNA) where: Base-Base interactions energy: -419.503 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.239 local terms energy: -157.646714 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -565.926487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.926487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.114918 (E_RNA) where: Base-Base interactions energy: -413.878 where: short stacking energy: -151.455 Base-Backbone interact. energy: -0.001 local terms energy: -152.235764 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -565.443405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.443405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.886442 (E_RNA) where: Base-Base interactions energy: -421.687 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.003 local terms energy: -144.196294 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -47.928 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: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -554.885864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.885864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.923159 (E_RNA) where: Base-Base interactions energy: -423.931 where: short stacking energy: -155.586 Base-Backbone interact. energy: -0.007 local terms energy: -130.985987 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -47.173 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: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -384.435646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.435646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.220818 (E_RNA) where: Base-Base interactions energy: -285.720 where: short stacking energy: -105.301 Base-Backbone interact. energy: -0.843 local terms energy: -102.657912 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -4.905 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 4.785 (S_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: -606.547721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.547721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.840675 (E_RNA) where: Base-Base interactions energy: -438.747 where: short stacking energy: -172.147 Base-Backbone interact. energy: -0.001 local terms energy: -168.092235 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -48.756 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: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -602.149927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.149927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.375866 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.001 local terms energy: -165.365375 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -51.383 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: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -598.933227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.933227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.340407 (E_RNA) where: Base-Base interactions energy: -446.277 where: short stacking energy: -172.703 Base-Backbone interact. energy: -0.001 local terms energy: -153.196044 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -592.559011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.559011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.217363 (E_RNA) where: Base-Base interactions energy: -432.516 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.280 local terms energy: -160.420945 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -579.026009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.026009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.308395 (E_RNA) where: Base-Base interactions energy: -428.124 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.001 local terms energy: -151.183570 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -576.047656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.047656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.405578 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.002 local terms energy: -147.018670 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -567.278343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.278343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.607106 (E_RNA) where: Base-Base interactions energy: -424.050 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.001 local terms energy: -143.556005 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -551.069164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.069164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.320554 (E_RNA) where: Base-Base interactions energy: -427.538 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.003 local terms energy: -123.779751 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -48.380 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: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -556.915141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.915141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.212649 (E_RNA) where: Base-Base interactions energy: -409.860 where: short stacking energy: -159.907 Base-Backbone interact. energy: 1.098 local terms energy: -149.451272 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 1.298 (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: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -389.753838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.753838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.047092 (E_RNA) where: Base-Base interactions energy: -272.599 where: short stacking energy: -110.649 Base-Backbone interact. energy: 0.196 local terms energy: -129.643900 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 12.293 (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: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -609.640938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.640938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.769143 (E_RNA) where: Base-Base interactions energy: -446.949 where: short stacking energy: -171.149 Base-Backbone interact. energy: -0.004 local terms energy: -162.816359 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -605.882090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.882090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.127473 (E_RNA) where: Base-Base interactions energy: -444.642 where: short stacking energy: -173.662 Base-Backbone interact. energy: -0.001 local terms energy: -165.745235 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -595.449817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.449817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.818297 (E_RNA) where: Base-Base interactions energy: -422.641 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.000 local terms energy: -173.177010 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -49.612 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: 436 Temperature: 1.050000 Total energy: -589.365659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.365659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.122233 (E_RNA) where: Base-Base interactions energy: -438.304 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.125 local terms energy: -152.106241 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -584.423161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.423161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.731662 (E_RNA) where: Base-Base interactions energy: -431.347 where: short stacking energy: -169.451 Base-Backbone interact. energy: 3.188 local terms energy: -156.572585 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -49.899 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: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -569.160483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.160483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.789673 (E_RNA) where: Base-Base interactions energy: -427.294 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.002 local terms energy: -142.493465 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -574.436293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.436293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.615436 (E_RNA) where: Base-Base interactions energy: -420.528 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.003 local terms energy: -154.084429 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -558.609477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.609477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.029034 (E_RNA) where: Base-Base interactions energy: -414.674 where: short stacking energy: -158.954 Base-Backbone interact. energy: 0.162 local terms energy: -144.516881 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -49.644 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: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -563.680371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.680371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.920910 (E_RNA) where: Base-Base interactions energy: -416.336 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.001 local terms energy: -147.584107 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -397.530388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.530388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.920470 (E_RNA) where: Base-Base interactions energy: -292.529 where: short stacking energy: -104.398 Base-Backbone interact. energy: 2.330 local terms energy: -112.721243 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -608.786569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.786569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.046932 (E_RNA) where: Base-Base interactions energy: -445.797 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.000 local terms energy: -163.249848 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.920 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: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -608.092497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.092497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.300020 (E_RNA) where: Base-Base interactions energy: -442.620 where: short stacking energy: -175.063 Base-Backbone interact. energy: -0.001 local terms energy: -165.679000 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -590.111374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.111374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.188866 (E_RNA) where: Base-Base interactions energy: -435.221 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.003 local terms energy: -154.964991 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -593.108153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.108153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.154698 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.005 local terms energy: -165.949985 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -51.102 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: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -588.068776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.068776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.417246 (E_RNA) where: Base-Base interactions energy: -434.006 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.002 local terms energy: -154.409494 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -589.204548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.204548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.554057 (E_RNA) where: Base-Base interactions energy: -433.956 where: short stacking energy: -168.355 Base-Backbone interact. energy: -0.001 local terms energy: -155.597360 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -50.984 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: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -563.426319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.426319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.753658 (E_RNA) where: Base-Base interactions energy: -415.088 where: short stacking energy: -156.880 Base-Backbone interact. energy: -0.084 local terms energy: -148.581517 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -47.933 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: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -568.693750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.693750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.248927 (E_RNA) where: Base-Base interactions energy: -417.749 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.002 local terms energy: -151.498829 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -50.901 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: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -559.468619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.468619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.727316 (E_RNA) where: Base-Base interactions energy: -424.699 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.007 local terms energy: -135.021595 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -50.997 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: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -425.544947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.544947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.833053 (E_RNA) where: Base-Base interactions energy: -321.731 where: short stacking energy: -117.343 Base-Backbone interact. energy: 0.753 local terms energy: -107.854941 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -23.253 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: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -613.468228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.468228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.820424 (E_RNA) where: Base-Base interactions energy: -445.882 where: short stacking energy: -174.903 Base-Backbone interact. energy: -0.008 local terms energy: -167.930368 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -600.212831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.212831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.013078 (E_RNA) where: Base-Base interactions energy: -431.135 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.126 local terms energy: -169.752048 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.438 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: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -597.353022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.353022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.628804 (E_RNA) where: Base-Base interactions energy: -440.091 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.002 local terms energy: -157.536610 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -589.824860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.824860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.259893 (E_RNA) where: Base-Base interactions energy: -435.215 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.019 local terms energy: -155.025480 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -582.254431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.254431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.394729 (E_RNA) where: Base-Base interactions energy: -430.552 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.000 local terms energy: -151.842151 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -50.095 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: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -572.577770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.577770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.824680 (E_RNA) where: Base-Base interactions energy: -418.875 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.338 local terms energy: -153.611555 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -573.930723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.930723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.044813 (E_RNA) where: Base-Base interactions energy: -428.502 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.242 local terms energy: -145.301002 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -51.512 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: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -565.194491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.194491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.345151 (E_RNA) where: Base-Base interactions energy: -409.558 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.008 local terms energy: -155.779678 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -49.872 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: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -564.657045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.657045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.217320 (E_RNA) where: Base-Base interactions energy: -417.756 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.007 local terms energy: -147.453690 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -49.094 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: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -421.648106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.648106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.815483 (E_RNA) where: Base-Base interactions energy: -326.555 where: short stacking energy: -119.504 Base-Backbone interact. energy: 7.634 local terms energy: -108.893781 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 6.167 (S_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: 439 Temperature: 0.900000 Total energy: -612.406421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.406421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.569109 (E_RNA) where: Base-Base interactions energy: -444.744 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.002 local terms energy: -167.823095 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -590.673550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.673550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.849869 (E_RNA) where: Base-Base interactions energy: -426.083 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.005 local terms energy: -164.760951 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -597.536763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.536763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.787744 (E_RNA) where: Base-Base interactions energy: -439.125 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.009 local terms energy: -158.654232 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -50.505 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: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -584.837130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.837130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.234743 (E_RNA) where: Base-Base interactions energy: -432.089 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.028 local terms energy: -153.906156 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -581.846142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.846142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.144749 (E_RNA) where: Base-Base interactions energy: -439.286 where: short stacking energy: -172.154 Base-Backbone interact. energy: 1.345 local terms energy: -144.203715 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -51.129 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: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -583.348295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.348295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.677565 (E_RNA) where: Base-Base interactions energy: -430.081 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.001 local terms energy: -153.595006 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -579.154462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.154462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.580878 (E_RNA) where: Base-Base interactions energy: -434.299 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.001 local terms energy: -145.725502 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -563.211147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.211147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.301042 (E_RNA) where: Base-Base interactions energy: -420.321 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.002 local terms energy: -142.978992 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -547.719420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.719420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.745701 (E_RNA) where: Base-Base interactions energy: -410.366 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.084 local terms energy: -137.295716 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -46.912 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: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -420.317346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.317346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.382570 (E_RNA) where: Base-Base interactions energy: -314.697 where: short stacking energy: -116.110 Base-Backbone interact. energy: -0.254 local terms energy: -107.432002 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -616.962922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.962922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.144547 (E_RNA) where: Base-Base interactions energy: -447.292 where: short stacking energy: -174.784 Base-Backbone interact. energy: -0.004 local terms energy: -169.848848 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -52.005 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: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -605.469718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.469718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.835845 (E_RNA) where: Base-Base interactions energy: -439.740 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.004 local terms energy: -166.091619 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -593.072368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.072368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.298874 (E_RNA) where: Base-Base interactions energy: -430.538 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.006 local terms energy: -163.527838 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -599.228486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.228486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.945912 (E_RNA) where: Base-Base interactions energy: -440.828 where: short stacking energy: -173.262 Base-Backbone interact. energy: -0.001 local terms energy: -159.117377 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -586.722192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.722192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.909703 (E_RNA) where: Base-Base interactions energy: -427.930 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.010 local terms energy: -158.970018 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -577.463567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.463567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.787795 (E_RNA) where: Base-Base interactions energy: -434.277 where: short stacking energy: -165.709 Base-Backbone interact. energy: 0.190 local terms energy: -143.700368 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -571.262329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.262329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.440828 (E_RNA) where: Base-Base interactions energy: -424.526 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.074 local terms energy: -146.840054 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -48.694 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: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -562.140732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.140732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.564964 (E_RNA) where: Base-Base interactions energy: -416.673 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.003 local terms energy: -145.889316 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -541.025610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.025610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.429296 (E_RNA) where: Base-Base interactions energy: -399.751 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.060 local terms energy: -141.620449 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -411.804015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.804015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.360014 (E_RNA) where: Base-Base interactions energy: -297.323 where: short stacking energy: -103.872 Base-Backbone interact. energy: -0.482 local terms energy: -120.555353 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 6.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -611.134828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.134828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.223051 (E_RNA) where: Base-Base interactions energy: -444.522 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.001 local terms energy: -166.700220 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -51.923 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: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -611.558763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.558763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.951708 (E_RNA) where: Base-Base interactions energy: -440.557 where: short stacking energy: -171.180 Base-Backbone interact. energy: -0.001 local terms energy: -171.393938 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -50.499 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: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -599.266179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.266179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.459006 (E_RNA) where: Base-Base interactions energy: -441.442 where: short stacking energy: -171.227 Base-Backbone interact. energy: -0.164 local terms energy: -159.073104 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -590.419017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.419017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.875940 (E_RNA) where: Base-Base interactions energy: -432.112 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.001 local terms energy: -158.762183 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -47.988 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: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -579.598846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.598846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.639935 (E_RNA) where: Base-Base interactions energy: -437.649 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.001 local terms energy: -141.989208 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -565.588955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.588955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.034537 (E_RNA) where: Base-Base interactions energy: -431.976 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.002 local terms energy: -134.056279 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -575.347860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.347860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.571460 (E_RNA) where: Base-Base interactions energy: -424.313 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.238 local terms energy: -151.431829 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -554.240799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.240799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.875398 (E_RNA) where: Base-Base interactions energy: -418.313 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.005 local terms energy: -136.557201 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -548.003206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.003206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.137413 (E_RNA) where: Base-Base interactions energy: -406.835 where: short stacking energy: -145.719 Base-Backbone interact. energy: -0.002 local terms energy: -141.937392 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -433.774615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.774615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.955167 (E_RNA) where: Base-Base interactions energy: -332.433 where: short stacking energy: -117.028 Base-Backbone interact. energy: 0.801 local terms energy: -105.323208 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -613.871216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.871216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.029947 (E_RNA) where: Base-Base interactions energy: -452.101 where: short stacking energy: -173.670 Base-Backbone interact. energy: -0.005 local terms energy: -161.924270 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -50.911 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: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -598.967709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.967709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.187561 (E_RNA) where: Base-Base interactions energy: -439.277 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.003 local terms energy: -159.908143 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -590.763183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.763183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.980221 (E_RNA) where: Base-Base interactions energy: -439.948 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.042 local terms energy: -150.990210 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -598.357616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.357616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.607097 (E_RNA) where: Base-Base interactions energy: -433.362 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.122 local terms energy: -167.846928 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.724 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -579.252555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.252555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.419755 (E_RNA) where: Base-Base interactions energy: -433.452 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.001 local terms energy: -145.966665 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -584.589819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.589819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.909839 (E_RNA) where: Base-Base interactions energy: -426.159 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.041 local terms energy: -158.709754 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -566.553180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.553180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.282251 (E_RNA) where: Base-Base interactions energy: -423.034 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.004 local terms energy: -144.573483 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -573.165500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.165500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.498247 (E_RNA) where: Base-Base interactions energy: -433.919 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.001 local terms energy: -140.028650 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.333 (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: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -538.191937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.191937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.760397 (E_RNA) where: Base-Base interactions energy: -401.924 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.018 local terms energy: -139.467138 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.649 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -407.663015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.663015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.584921 (E_RNA) where: Base-Base interactions energy: -294.399 where: short stacking energy: -108.814 Base-Backbone interact. energy: 0.653 local terms energy: -121.838518 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -622.804064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.804064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.296189 (E_RNA) where: Base-Base interactions energy: -451.855 where: short stacking energy: -175.541 Base-Backbone interact. energy: -0.002 local terms energy: -171.439253 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -603.177094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.177094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.484442 (E_RNA) where: Base-Base interactions energy: -448.756 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.001 local terms energy: -154.728039 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -52.226 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: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -590.053638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.053638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.319058 (E_RNA) where: Base-Base interactions energy: -437.914 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.280 local terms energy: -152.125441 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -46.411 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: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -584.416257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.416257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.999257 (E_RNA) where: Base-Base interactions energy: -429.012 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.002 local terms energy: -155.985362 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -587.993865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.993865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.180181 (E_RNA) where: Base-Base interactions energy: -427.084 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.000 local terms energy: -161.095482 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -51.791 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: 443 Temperature: 1.150000 Total energy: -582.755146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.755146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.174199 (E_RNA) where: Base-Base interactions energy: -432.347 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.001 local terms energy: -150.826195 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.978 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: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -571.518848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.518848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.777698 (E_RNA) where: Base-Base interactions energy: -420.787 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.157 local terms energy: -150.833851 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -49.678 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: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -564.915655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.915655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.147654 (E_RNA) where: Base-Base interactions energy: -406.296 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.000 local terms energy: -158.851136 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -49.218 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: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -551.468398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.468398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.326639 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.291 local terms energy: -143.462539 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.512 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -377.073588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.073588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.432496 (E_RNA) where: Base-Base interactions energy: -286.555 where: short stacking energy: -107.720 Base-Backbone interact. energy: -0.129 local terms energy: -106.748792 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 16.359 (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: 444 Temperature: 0.900000 Total energy: -613.815167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.815167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.015495 (E_RNA) where: Base-Base interactions energy: -446.412 where: short stacking energy: -175.633 Base-Backbone interact. energy: -0.001 local terms energy: -168.732962 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -610.515744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.515744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.936260 (E_RNA) where: Base-Base interactions energy: -438.881 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.003 local terms energy: -172.052389 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -585.905273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.905273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.542144 (E_RNA) where: Base-Base interactions energy: -437.680 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.003 local terms energy: -148.859504 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -587.784347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.784347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.269609 (E_RNA) where: Base-Base interactions energy: -434.309 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.002 local terms energy: -153.958020 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -584.300679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.300679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.567932 (E_RNA) where: Base-Base interactions energy: -424.732 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.002 local terms energy: -159.833943 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -576.125978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.125978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.480048 (E_RNA) where: Base-Base interactions energy: -427.741 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.239 local terms energy: -150.112791 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -569.559633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.559633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.730590 (E_RNA) where: Base-Base interactions energy: -419.805 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.002 local terms energy: -149.923043 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -573.282089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.282089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.665107 (E_RNA) where: Base-Base interactions energy: -411.803 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.165 local terms energy: -162.765431 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -555.137431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.137431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.561721 (E_RNA) where: Base-Base interactions energy: -411.758 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.001 local terms energy: -147.693928 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.891 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -379.864195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.864195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.961396 (E_RNA) where: Base-Base interactions energy: -271.863 where: short stacking energy: -90.958 Base-Backbone interact. energy: -0.445 local terms energy: -114.653553 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -613.471748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.471748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.601750 (E_RNA) where: Base-Base interactions energy: -447.122 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.001 local terms energy: -166.479414 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -53.114 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: 445 Temperature: 0.950000 Total energy: -609.941639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.941639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.000130 (E_RNA) where: Base-Base interactions energy: -454.318 where: short stacking energy: -174.662 Base-Backbone interact. energy: -0.043 local terms energy: -155.639621 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -50.011 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: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -587.380790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.380790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.779385 (E_RNA) where: Base-Base interactions energy: -428.450 where: short stacking energy: -161.143 Base-Backbone interact. energy: 0.224 local terms energy: -159.552981 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -580.620326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.620326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.773050 (E_RNA) where: Base-Base interactions energy: -428.589 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.216 local terms energy: -151.967788 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -586.844723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.844723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.204466 (E_RNA) where: Base-Base interactions energy: -438.618 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.005 local terms energy: -148.581819 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -581.738316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.738316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.876007 (E_RNA) where: Base-Base interactions energy: -436.138 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.002 local terms energy: -145.735902 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -50.852 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: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -572.045713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.045713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.402458 (E_RNA) where: Base-Base interactions energy: -422.440 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.003 local terms energy: -150.485061 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.357 (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: 445 Temperature: 1.250000 Total energy: -565.008914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.008914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.441434 (E_RNA) where: Base-Base interactions energy: -409.074 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.080 local terms energy: -156.358849 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -556.554438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.554438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.073451 (E_RNA) where: Base-Base interactions energy: -404.264 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.014 local terms energy: -153.162249 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -399.458246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.458246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.342933 (E_RNA) where: Base-Base interactions energy: -305.041 where: short stacking energy: -117.063 Base-Backbone interact. energy: -0.274 local terms energy: -104.027595 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 9.885 (S_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: 446 Temperature: 0.900000 Total energy: -607.698562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.698562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.816219 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -172.715 Base-Backbone interact. energy: -0.000 local terms energy: -171.687077 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -601.508007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.508007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.830495 (E_RNA) where: Base-Base interactions energy: -443.998 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.001 local terms energy: -157.830753 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -50.608 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: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -596.542953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.542953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.703561 (E_RNA) where: Base-Base interactions energy: -427.568 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.253 local terms energy: -168.882102 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -582.971337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.971337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.206641 (E_RNA) where: Base-Base interactions energy: -435.067 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.004 local terms energy: -148.136172 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -49.782 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: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -589.085058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.085058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.257290 (E_RNA) where: Base-Base interactions energy: -426.202 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.124 local terms energy: -162.930947 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -51.564 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: 446 Temperature: 1.150000 Total energy: -574.572130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.572130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.042502 (E_RNA) where: Base-Base interactions energy: -419.138 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.001 local terms energy: -155.902880 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -48.913 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: 446 Temperature: 1.200000 Total energy: -563.441567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.441567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.716701 (E_RNA) where: Base-Base interactions energy: -420.512 where: short stacking energy: -157.256 Base-Backbone interact. energy: -0.241 local terms energy: -142.964539 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -46.458 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: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -553.948870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.948870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.489960 (E_RNA) where: Base-Base interactions energy: -413.358 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.003 local terms energy: -143.492728 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -563.238331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.238331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.904070 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.001 local terms energy: -136.259990 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -481.474941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.474941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.999017 (E_RNA) where: Base-Base interactions energy: -360.451 where: short stacking energy: -135.897 Base-Backbone interact. energy: 2.016 local terms energy: -126.564720 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 3.524 (S_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: 447 Temperature: 0.900000 Total energy: -614.109053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.109053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.274301 (E_RNA) where: Base-Base interactions energy: -445.936 where: short stacking energy: -172.127 Base-Backbone interact. energy: -0.001 local terms energy: -169.361838 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -602.830052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.830052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.047658 (E_RNA) where: Base-Base interactions energy: -439.589 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.002 local terms energy: -163.456472 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -53.006 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: 447 Temperature: 1.000000 Total energy: -592.631953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.631953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.912341 (E_RNA) where: Base-Base interactions energy: -436.245 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.001 local terms energy: -156.665510 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -595.167237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.167237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.240751 (E_RNA) where: Base-Base interactions energy: -434.608 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.001 local terms energy: -160.631624 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -51.433 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: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -577.690301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.690301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.036364 (E_RNA) where: Base-Base interactions energy: -423.567 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.002 local terms energy: -154.467789 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -46.865 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: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -572.013667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.013667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.654178 (E_RNA) where: Base-Base interactions energy: -417.512 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.575 local terms energy: -154.567424 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -48.451 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: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -560.677434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.677434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.355103 (E_RNA) where: Base-Base interactions energy: -412.628 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.003 local terms energy: -148.723653 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -563.877188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.877188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.042018 (E_RNA) where: Base-Base interactions energy: -423.643 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.009 local terms energy: -144.705317 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -541.553643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.553643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.063818 (E_RNA) where: Base-Base interactions energy: -402.814 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.004 local terms energy: -139.245807 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -48.934 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: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -478.656949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.656949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.109866 (E_RNA) where: Base-Base interactions energy: -350.167 where: short stacking energy: -133.407 Base-Backbone interact. energy: 2.834 local terms energy: -135.776239 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -613.909398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.909398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.007751 (E_RNA) where: Base-Base interactions energy: -443.271 where: short stacking energy: -171.924 Base-Backbone interact. energy: -0.000 local terms energy: -171.016709 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -611.620765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.620765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.713592 (E_RNA) where: Base-Base interactions energy: -445.647 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.041 local terms energy: -166.024917 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -51.807 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: 448 Temperature: 1.000000 Total energy: -598.339364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.339364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.480820 (E_RNA) where: Base-Base interactions energy: -438.288 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.001 local terms energy: -160.192399 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -48.859 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: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -581.347000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.347000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.611215 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.122 local terms energy: -155.257215 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -573.237204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.237204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.324919 (E_RNA) where: Base-Base interactions energy: -413.712 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.007 local terms energy: -159.606107 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -569.621561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.621561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.768423 (E_RNA) where: Base-Base interactions energy: -421.003 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.002 local terms energy: -148.762564 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -46.171 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: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -573.020750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.020750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.505744 (E_RNA) where: Base-Base interactions energy: -422.850 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.016 local terms energy: -150.640097 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -553.931824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.931824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.144503 (E_RNA) where: Base-Base interactions energy: -407.336 where: short stacking energy: -155.560 Base-Backbone interact. energy: -0.138 local terms energy: -146.671052 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -46.829 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: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -542.174899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.174899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.293460 (E_RNA) where: Base-Base interactions energy: -419.793 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.009 local terms energy: -122.491932 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -48.557 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: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -477.659729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.659729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.973438 (E_RNA) where: Base-Base interactions energy: -361.785 where: short stacking energy: -133.360 Base-Backbone interact. energy: -0.096 local terms energy: -119.093144 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 3.314 (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: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -611.009832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.009832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.180129 (E_RNA) where: Base-Base interactions energy: -442.990 where: short stacking energy: -175.292 Base-Backbone interact. energy: -0.001 local terms energy: -168.401601 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -608.613430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.613430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.659866 (E_RNA) where: Base-Base interactions energy: -446.212 where: short stacking energy: -171.707 Base-Backbone interact. energy: -0.000 local terms energy: -162.447662 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -605.219339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.219339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.230862 (E_RNA) where: Base-Base interactions energy: -440.982 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.006 local terms energy: -164.243352 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -51.689 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: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -587.683637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.683637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.870096 (E_RNA) where: Base-Base interactions energy: -427.775 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.001 local terms energy: -160.094561 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -51.299 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: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -572.758992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.758992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.824438 (E_RNA) where: Base-Base interactions energy: -432.197 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.062 local terms energy: -140.564906 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -47.152 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: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -590.003329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.003329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.206793 (E_RNA) where: Base-Base interactions energy: -427.411 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.002 local terms energy: -164.072438 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -572.871415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.871415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.194272 (E_RNA) where: Base-Base interactions energy: -422.511 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.041 local terms energy: -150.641739 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -48.422 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: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -550.783533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.783533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.214422 (E_RNA) where: Base-Base interactions energy: -417.766 where: short stacking energy: -157.304 Base-Backbone interact. energy: -0.001 local terms energy: -133.446980 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -43.529 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: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -559.439062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.439062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.810361 (E_RNA) where: Base-Base interactions energy: -422.245 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.002 local terms energy: -137.562666 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -471.704914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.704914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.703329 (E_RNA) where: Base-Base interactions energy: -348.186 where: short stacking energy: -138.448 Base-Backbone interact. energy: -0.090 local terms energy: -128.426876 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -610.919604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.919604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.946939 (E_RNA) where: Base-Base interactions energy: -445.595 where: short stacking energy: -175.294 Base-Backbone interact. energy: -0.005 local terms energy: -165.347653 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -600.004354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.004354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.453867 (E_RNA) where: Base-Base interactions energy: -439.329 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.001 local terms energy: -161.123542 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -50.298 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: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -601.164244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.164244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.534018 (E_RNA) where: Base-Base interactions energy: -434.582 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.004 local terms energy: -166.948330 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -595.731460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.731460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.203583 (E_RNA) where: Base-Base interactions energy: -432.648 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.000 local terms energy: -163.555831 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -576.974010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.974010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.193457 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.005 local terms energy: -148.737179 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -589.205057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.205057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.298996 (E_RNA) where: Base-Base interactions energy: -427.459 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.008 local terms energy: -161.831557 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -576.407580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.407580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.566065 (E_RNA) where: Base-Base interactions energy: -426.720 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.213 local terms energy: -149.632697 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.146 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: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -531.193554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.193554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.693713 (E_RNA) where: Base-Base interactions energy: -392.262 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.049 local terms energy: -139.382862 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -546.825916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.825916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.267331 (E_RNA) where: Base-Base interactions energy: -411.232 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.004 local terms energy: -136.031333 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -49.871 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: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -479.015423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.015423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.230057 (E_RNA) where: Base-Base interactions energy: -365.926 where: short stacking energy: -140.780 Base-Backbone interact. energy: 2.158 local terms energy: -117.462056 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) out arg RESULTS//1/H135-0be614fb_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: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -602.194023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.194023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.458041 (E_RNA) where: Base-Base interactions energy: -439.827 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.003 local terms energy: -162.627918 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -601.995136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.995136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.041458 (E_RNA) where: Base-Base interactions energy: -446.929 where: short stacking energy: -170.707 Base-Backbone interact. energy: -0.004 local terms energy: -155.108144 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -595.997433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.997433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.170814 (E_RNA) where: Base-Base interactions energy: -440.058 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.001 local terms energy: -156.111127 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -589.231571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.231571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631608 (E_RNA) where: Base-Base interactions energy: -434.168 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.455 local terms energy: -155.009496 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -581.197844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.197844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.485230 (E_RNA) where: Base-Base interactions energy: -429.092 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.123 local terms energy: -152.270435 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -47.854 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: 451 Temperature: 1.150000 Total energy: -581.087765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.087765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.794963 (E_RNA) where: Base-Base interactions energy: -430.716 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.156 local terms energy: -150.922368 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -569.859981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.859981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.967140 (E_RNA) where: Base-Base interactions energy: -422.980 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.002 local terms energy: -146.985138 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -47.174 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: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -565.252397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.252397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.495038 (E_RNA) where: Base-Base interactions energy: -422.744 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.125 local terms energy: -142.625992 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -49.215 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: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -534.349900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.349900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.609608 (E_RNA) where: Base-Base interactions energy: -398.929 where: short stacking energy: -143.849 Base-Backbone interact. energy: -0.281 local terms energy: -135.400137 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -42.576 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: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -484.276152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.276152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.618557 (E_RNA) where: Base-Base interactions energy: -369.250 where: short stacking energy: -136.686 Base-Backbone interact. energy: -0.195 local terms energy: -118.173735 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) DONE DONE