SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_440-f631a9dc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_440-f631a9dc/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACGU_ curr_seq: _ACGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACGU chainId: B, chainSeq: ACGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_440-f631a9dc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_440-f631a9dc/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACGU_ curr_seq: _ACGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACGU chainId: B, chainSeq: ACGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_440-f631a9dc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_440-f631a9dc/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACGU_ curr_seq: _ACGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACGU chainId: B, chainSeq: ACGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_440-f631a9dc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_440-f631a9dc/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACGU_ curr_seq: _ACGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACGU chainId: B, chainSeq: ACGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_440-f631a9dc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_440-f631a9dc/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACGU_ curr_seq: _ACGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACGU chainId: B, chainSeq: ACGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_440-f631a9dc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_440-f631a9dc/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACGU_ curr_seq: _ACGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACGU chainId: B, chainSeq: ACGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_440-f631a9dc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_440-f631a9dc/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACGU_ curr_seq: _ACGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACGU chainId: B, chainSeq: ACGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_440-f631a9dc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_440-f631a9dc/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACGU_ curr_seq: _ACGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACGU chainId: B, chainSeq: ACGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_440-f631a9dc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_440-f631a9dc/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACGU_ curr_seq: _ACGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACGU chainId: B, chainSeq: ACGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_440-f631a9dc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_440-f631a9dc/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACGU_ curr_seq: _ACGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACGU chainId: B, chainSeq: ACGUGUGUGUGUGUGUGUGUG 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: 659.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531931 (E_RNA) where: Base-Base interactions energy: -2.160 where: short stacking energy: -2.160 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: 758.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.899 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 659.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531931 (E_RNA) where: Base-Base interactions energy: -2.160 where: short stacking energy: -2.160 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: 758.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.899 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 659.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531931 (E_RNA) where: Base-Base interactions energy: -2.160 where: short stacking energy: -2.160 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: 758.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.899 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 659.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531931 (E_RNA) where: Base-Base interactions energy: -2.160 where: short stacking energy: -2.160 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: 758.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.899 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 659.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531931 (E_RNA) where: Base-Base interactions energy: -2.160 where: short stacking energy: -2.160 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: 758.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.899 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 659.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531931 (E_RNA) where: Base-Base interactions energy: -2.160 where: short stacking energy: -2.160 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: 758.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.899 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 659.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531931 (E_RNA) where: Base-Base interactions energy: -2.160 where: short stacking energy: -2.160 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: 758.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.899 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 659.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531931 (E_RNA) where: Base-Base interactions energy: -2.160 where: short stacking energy: -2.160 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: 758.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.899 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 659.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531931 (E_RNA) where: Base-Base interactions energy: -2.160 where: short stacking energy: -2.160 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: 758.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.899 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 659.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531931 (E_RNA) where: Base-Base interactions energy: -2.160 where: short stacking energy: -2.160 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: 758.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.899 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -392.686243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.686243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.731926 (E_RNA) where: Base-Base interactions energy: -278.438 where: short stacking energy: -102.920 Base-Backbone interact. energy: -0.041 local terms energy: -120.494573 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -354.408627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.408627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.371065 (E_RNA) where: Base-Base interactions energy: -255.358 where: short stacking energy: -90.644 Base-Backbone interact. energy: 1.143 local terms energy: -109.347491 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 8.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -374.948869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.948869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.624094 (E_RNA) where: Base-Base interactions energy: -267.105 where: short stacking energy: -83.038 Base-Backbone interact. energy: -0.310 local terms energy: -114.712220 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -380.710623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.710623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.837652 (E_RNA) where: Base-Base interactions energy: -285.047 where: short stacking energy: -99.297 Base-Backbone interact. energy: -0.385 local terms energy: -102.534957 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -370.397557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.397557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.372808 (E_RNA) where: Base-Base interactions energy: -269.670 where: short stacking energy: -107.767 Base-Backbone interact. energy: 0.197 local terms energy: -121.899624 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 20.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -304.769611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.769611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.317084 (E_RNA) where: Base-Base interactions energy: -204.687 where: short stacking energy: -85.018 Base-Backbone interact. energy: -0.102 local terms energy: -110.973377 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 10.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -321.618538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.618538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.998023 (E_RNA) where: Base-Base interactions energy: -238.191 where: short stacking energy: -89.006 Base-Backbone interact. energy: -0.398 local terms energy: -104.409747 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 21.379 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -285.791579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.791579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.545891 (E_RNA) where: Base-Base interactions energy: -206.815 where: short stacking energy: -90.637 Base-Backbone interact. energy: -0.886 local terms energy: -106.843937 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 28.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -322.794283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.794283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.692054 (E_RNA) where: Base-Base interactions energy: -236.251 where: short stacking energy: -89.836 Base-Backbone interact. energy: -1.106 local terms energy: -96.335285 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -4.346 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 10.898 (S_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: -346.270881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.270881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.192285 (E_RNA) where: Base-Base interactions energy: -253.814 where: short stacking energy: -96.742 Base-Backbone interact. energy: -0.242 local terms energy: -104.137100 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 11.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -441.671747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.671747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.185100 (E_RNA) where: Base-Base interactions energy: -326.254 where: short stacking energy: -109.871 Base-Backbone interact. energy: -0.248 local terms energy: -121.221105 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -423.124499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.124499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.487042 (E_RNA) where: Base-Base interactions energy: -322.207 where: short stacking energy: -111.074 Base-Backbone interact. energy: -0.671 local terms energy: -107.516239 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -395.785025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.785025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.178868 (E_RNA) where: Base-Base interactions energy: -293.592 where: short stacking energy: -96.456 Base-Backbone interact. energy: 2.003 local terms energy: -111.998310 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 7.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -418.324734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.324734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.699680 (E_RNA) where: Base-Base interactions energy: -312.316 where: short stacking energy: -96.002 Base-Backbone interact. energy: -0.632 local terms energy: -110.168967 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -393.467490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.467490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.358871 (E_RNA) where: Base-Base interactions energy: -297.968 where: short stacking energy: -118.998 Base-Backbone interact. energy: -0.174 local terms energy: -110.216967 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 14.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -396.998326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.998326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.562447 (E_RNA) where: Base-Base interactions energy: -283.559 where: short stacking energy: -99.145 Base-Backbone interact. energy: -0.096 local terms energy: -119.356987 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -26.035 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -367.200798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.200798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.858545 (E_RNA) where: Base-Base interactions energy: -276.340 where: short stacking energy: -100.761 Base-Backbone interact. energy: -0.150 local terms energy: -104.817347 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 11.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -357.470407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.470407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.821311 (E_RNA) where: Base-Base interactions energy: -249.045 where: short stacking energy: -99.421 Base-Backbone interact. energy: 0.336 local terms energy: -117.112054 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -290.976232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.976232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.952957 (E_RNA) where: Base-Base interactions energy: -213.798 where: short stacking energy: -88.117 Base-Backbone interact. energy: 1.204 local terms energy: -97.750993 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 18.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -367.163563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.163563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.521056 (E_RNA) where: Base-Base interactions energy: -278.627 where: short stacking energy: -96.671 Base-Backbone interact. energy: 0.055 local terms energy: -94.949259 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -423.651522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.651522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.497384 (E_RNA) where: Base-Base interactions energy: -320.865 where: short stacking energy: -112.753 Base-Backbone interact. energy: -0.657 local terms energy: -107.975239 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -462.448622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.448622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.787915 (E_RNA) where: Base-Base interactions energy: -342.591 where: short stacking energy: -122.654 Base-Backbone interact. energy: -0.249 local terms energy: -126.324853 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -433.008345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.008345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.524008 (E_RNA) where: Base-Base interactions energy: -313.759 where: short stacking energy: -113.562 Base-Backbone interact. energy: -0.828 local terms energy: -129.936886 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -29.008 Dist. restrs. and SS energy: 11.516 (S_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: 4 Temperature: 1.050000 Total energy: -392.565338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.565338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.853912 (E_RNA) where: Base-Base interactions energy: -300.020 where: short stacking energy: -101.145 Base-Backbone interact. energy: 0.674 local terms energy: -103.508174 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 10.289 (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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -405.254797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.254797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.743441 (E_RNA) where: Base-Base interactions energy: -300.866 where: short stacking energy: -117.707 Base-Backbone interact. energy: -0.349 local terms energy: -112.030523 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 7.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -387.579857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.579857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.452288 (E_RNA) where: Base-Base interactions energy: -280.766 where: short stacking energy: -102.289 Base-Backbone interact. energy: -0.110 local terms energy: -121.980098 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 13.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -354.860549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.860549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.571560 (E_RNA) where: Base-Base interactions energy: -266.906 where: short stacking energy: -100.699 Base-Backbone interact. energy: -0.523 local terms energy: -102.142917 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 14.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -357.344923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.344923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.144641 (E_RNA) where: Base-Base interactions energy: -260.634 where: short stacking energy: -93.823 Base-Backbone interact. energy: 0.387 local terms energy: -112.898337 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 15.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -374.071580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.071580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.899490 (E_RNA) where: Base-Base interactions energy: -284.323 where: short stacking energy: -99.126 Base-Backbone interact. energy: -0.960 local terms energy: -98.617332 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 9.828 (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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -300.682003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.682003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.928387 (E_RNA) where: Base-Base interactions energy: -211.511 where: short stacking energy: -94.720 Base-Backbone interact. energy: 1.157 local terms energy: -111.574635 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 21.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -432.372191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.372191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.969655 (E_RNA) where: Base-Base interactions energy: -316.484 where: short stacking energy: -114.764 Base-Backbone interact. energy: -0.514 local terms energy: -123.190345 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 7.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -468.279517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.279517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.500767 (E_RNA) where: Base-Base interactions energy: -339.686 where: short stacking energy: -127.798 Base-Backbone interact. energy: 0.116 local terms energy: -131.930050 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -29.945 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: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -428.637344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.637344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.876622 (E_RNA) where: Base-Base interactions energy: -321.305 where: short stacking energy: -124.538 Base-Backbone interact. energy: -0.314 local terms energy: -120.257236 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 13.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -439.173725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.173725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.371441 (E_RNA) where: Base-Base interactions energy: -330.092 where: short stacking energy: -124.965 Base-Backbone interact. energy: -0.884 local terms energy: -114.395120 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -425.381652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.381652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.507405 (E_RNA) where: Base-Base interactions energy: -320.268 where: short stacking energy: -120.517 Base-Backbone interact. energy: -0.344 local terms energy: -113.754241 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -408.281107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.281107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.284972 (E_RNA) where: Base-Base interactions energy: -299.076 where: short stacking energy: -109.368 Base-Backbone interact. energy: -0.430 local terms energy: -123.935124 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 14.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -376.450373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.450373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.845417 (E_RNA) where: Base-Base interactions energy: -284.304 where: short stacking energy: -102.265 Base-Backbone interact. energy: -1.126 local terms energy: -101.415595 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 10.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -382.835061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.835061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.519609 (E_RNA) where: Base-Base interactions energy: -287.713 where: short stacking energy: -111.269 Base-Backbone interact. energy: -0.377 local terms energy: -101.430353 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -382.349053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.349053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.733148 (E_RNA) where: Base-Base interactions energy: -285.438 where: short stacking energy: -103.343 Base-Backbone interact. energy: -0.074 local terms energy: -111.220474 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 14.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -310.185588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.185588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.882760 (E_RNA) where: Base-Base interactions energy: -217.822 where: short stacking energy: -80.621 Base-Backbone interact. energy: -1.037 local terms energy: -105.023235 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 13.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -460.806945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.806945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.051097 (E_RNA) where: Base-Base interactions energy: -333.362 where: short stacking energy: -110.952 Base-Backbone interact. energy: -0.787 local terms energy: -133.044965 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -439.502582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.502582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.757794 (E_RNA) where: Base-Base interactions energy: -336.684 where: short stacking energy: -130.849 Base-Backbone interact. energy: -0.318 local terms energy: -114.320551 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 11.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -450.102170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.102170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.784636 (E_RNA) where: Base-Base interactions energy: -345.199 where: short stacking energy: -136.390 Base-Backbone interact. energy: -1.178 local terms energy: -118.591596 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 11.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -432.093261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.093261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.228316 (E_RNA) where: Base-Base interactions energy: -321.161 where: short stacking energy: -112.865 Base-Backbone interact. energy: -1.067 local terms energy: -120.403133 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -31.324 Dist. restrs. and SS energy: 10.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -440.439624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.439624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.486460 (E_RNA) where: Base-Base interactions energy: -322.574 where: short stacking energy: -125.309 Base-Backbone interact. energy: -0.168 local terms energy: -133.744825 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 16.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -439.296507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.296507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.482471 (E_RNA) where: Base-Base interactions energy: -314.143 where: short stacking energy: -112.340 Base-Backbone interact. energy: -0.795 local terms energy: -131.071074 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -395.003099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.003099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.483545 (E_RNA) where: Base-Base interactions energy: -290.042 where: short stacking energy: -113.527 Base-Backbone interact. energy: -2.109 local terms energy: -117.332251 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 14.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -360.173694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.173694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.870860 (E_RNA) where: Base-Base interactions energy: -258.614 where: short stacking energy: -94.065 Base-Backbone interact. energy: -0.216 local terms energy: -113.542466 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 11.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -358.745280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.745280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.677870 (E_RNA) where: Base-Base interactions energy: -273.121 where: short stacking energy: -117.620 Base-Backbone interact. energy: 0.206 local terms energy: -100.795566 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -30.393 Dist. restrs. and SS energy: 14.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -269.117340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.117340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.689971 (E_RNA) where: Base-Base interactions energy: -193.813 where: short stacking energy: -77.579 Base-Backbone interact. energy: -0.716 local terms energy: -101.160847 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 26.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -468.734495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.734495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.701531 (E_RNA) where: Base-Base interactions energy: -339.570 where: short stacking energy: -132.625 Base-Backbone interact. energy: -0.525 local terms energy: -134.606541 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -457.833369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.833369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.729259 (E_RNA) where: Base-Base interactions energy: -337.002 where: short stacking energy: -126.445 Base-Backbone interact. energy: -0.661 local terms energy: -127.066719 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 6.896 (S_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: 7 Temperature: 1.000000 Total energy: -474.347090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.347090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.029707 (E_RNA) where: Base-Base interactions energy: -356.049 where: short stacking energy: -134.190 Base-Backbone interact. energy: -0.104 local terms energy: -127.876395 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 9.683 (S_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: 7 Temperature: 1.050000 Total energy: -452.611335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.611335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.921618 (E_RNA) where: Base-Base interactions energy: -331.615 where: short stacking energy: -128.839 Base-Backbone interact. energy: -1.182 local terms energy: -133.125447 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 13.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -423.812249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.812249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.094334 (E_RNA) where: Base-Base interactions energy: -312.579 where: short stacking energy: -119.009 Base-Backbone interact. energy: -0.530 local terms energy: -119.920036 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 8.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -467.699816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.699816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.462158 (E_RNA) where: Base-Base interactions energy: -340.092 where: short stacking energy: -136.012 Base-Backbone interact. energy: 0.591 local terms energy: -136.960835 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 8.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -397.558796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.558796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.463371 (E_RNA) where: Base-Base interactions energy: -288.881 where: short stacking energy: -122.628 Base-Backbone interact. energy: 0.005 local terms energy: -119.587960 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -33.557 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: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -385.916460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.916460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.080506 (E_RNA) where: Base-Base interactions energy: -284.296 where: short stacking energy: -110.262 Base-Backbone interact. energy: 0.363 local terms energy: -113.148302 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 11.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -333.261996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.261996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.378988 (E_RNA) where: Base-Base interactions energy: -241.371 where: short stacking energy: -91.376 Base-Backbone interact. energy: -0.265 local terms energy: -103.742293 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 12.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -344.496884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.496884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.597351 (E_RNA) where: Base-Base interactions energy: -261.098 where: short stacking energy: -89.716 Base-Backbone interact. energy: -0.988 local terms energy: -98.511598 where: bonds (distance) C4'-P energy: -7.825 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 16.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -476.998686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.998686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.152452 (E_RNA) where: Base-Base interactions energy: -353.081 where: short stacking energy: -130.510 Base-Backbone interact. energy: -0.405 local terms energy: -130.665988 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -458.274974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.274974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.295489 (E_RNA) where: Base-Base interactions energy: -334.989 where: short stacking energy: -115.525 Base-Backbone interact. energy: -1.191 local terms energy: -129.115369 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 7.021 (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: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -493.265854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.265854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.150888 (E_RNA) where: Base-Base interactions energy: -363.938 where: short stacking energy: -129.816 Base-Backbone interact. energy: -0.727 local terms energy: -136.486399 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 7.885 (S_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: 8 Temperature: 1.050000 Total energy: -460.515567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.515567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.471104 (E_RNA) where: Base-Base interactions energy: -349.506 where: short stacking energy: -141.270 Base-Backbone interact. energy: -0.742 local terms energy: -130.223433 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 19.956 (S_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: 8 Temperature: 1.100000 Total energy: -487.966789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.966789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.836568 (E_RNA) where: Base-Base interactions energy: -366.213 where: short stacking energy: -135.197 Base-Backbone interact. energy: -0.211 local terms energy: -125.412991 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 3.870 (S_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: 8 Temperature: 1.150000 Total energy: -410.946210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.946210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.848168 (E_RNA) where: Base-Base interactions energy: -297.414 where: short stacking energy: -109.138 Base-Backbone interact. energy: -0.553 local terms energy: -129.881459 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 16.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -406.429191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.429191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.890962 (E_RNA) where: Base-Base interactions energy: -306.570 where: short stacking energy: -115.120 Base-Backbone interact. energy: 0.090 local terms energy: -116.410332 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 16.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -401.414477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.414477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.084778 (E_RNA) where: Base-Base interactions energy: -293.958 where: short stacking energy: -117.977 Base-Backbone interact. energy: -0.273 local terms energy: -118.065239 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 10.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -328.215414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.215414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.985390 (E_RNA) where: Base-Base interactions energy: -253.254 where: short stacking energy: -98.167 Base-Backbone interact. energy: 2.657 local terms energy: -94.388437 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 16.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -315.745082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.745082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.750675 (E_RNA) where: Base-Base interactions energy: -237.849 where: short stacking energy: -86.046 Base-Backbone interact. energy: -0.087 local terms energy: -89.813857 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -23.745 Dist. restrs. and SS energy: 12.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -493.025503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.025503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.634372 (E_RNA) where: Base-Base interactions energy: -364.713 where: short stacking energy: -134.279 Base-Backbone interact. energy: -0.434 local terms energy: -132.486506 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -489.526030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.526030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.585935 (E_RNA) where: Base-Base interactions energy: -365.326 where: short stacking energy: -136.040 Base-Backbone interact. energy: -0.841 local terms energy: -130.297071 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -459.347583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.347583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.254697 (E_RNA) where: Base-Base interactions energy: -340.334 where: short stacking energy: -120.705 Base-Backbone interact. energy: 0.585 local terms energy: -130.505945 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 10.907 (S_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: 9 Temperature: 1.050000 Total energy: -502.170489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.170489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.027784 (E_RNA) where: Base-Base interactions energy: -370.837 where: short stacking energy: -137.628 Base-Backbone interact. energy: -0.196 local terms energy: -134.994754 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -463.192001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.192001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.681842 (E_RNA) where: Base-Base interactions energy: -341.519 where: short stacking energy: -133.912 Base-Backbone interact. energy: -0.008 local terms energy: -132.155351 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 10.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -419.189936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.189936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.700165 (E_RNA) where: Base-Base interactions energy: -310.556 where: short stacking energy: -119.715 Base-Backbone interact. energy: -0.507 local terms energy: -117.637521 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 9.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -414.977832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.977832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.239737 (E_RNA) where: Base-Base interactions energy: -295.971 where: short stacking energy: -112.609 Base-Backbone interact. energy: -0.033 local terms energy: -129.235157 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 10.262 (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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -383.861071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.861071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.255833 (E_RNA) where: Base-Base interactions energy: -284.198 where: short stacking energy: -104.650 Base-Backbone interact. energy: -0.066 local terms energy: -111.133044 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 11.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -321.883461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.883461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.341883 (E_RNA) where: Base-Base interactions energy: -231.229 where: short stacking energy: -89.119 Base-Backbone interact. energy: -0.606 local terms energy: -107.507523 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 17.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -340.600824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.600824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.060556 (E_RNA) where: Base-Base interactions energy: -245.991 where: short stacking energy: -76.811 Base-Backbone interact. energy: -0.612 local terms energy: -100.457228 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -488.701671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.701671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.804939 (E_RNA) where: Base-Base interactions energy: -357.947 where: short stacking energy: -134.082 Base-Backbone interact. energy: -0.914 local terms energy: -135.943140 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -489.241285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.241285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.676480 (E_RNA) where: Base-Base interactions energy: -354.779 where: short stacking energy: -128.804 Base-Backbone interact. energy: -0.650 local terms energy: -137.247524 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -530.354170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.354170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.510819 (E_RNA) where: Base-Base interactions energy: -381.498 where: short stacking energy: -144.848 Base-Backbone interact. energy: -0.005 local terms energy: -150.007519 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -461.711250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.711250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.418241 (E_RNA) where: Base-Base interactions energy: -349.106 where: short stacking energy: -129.826 Base-Backbone interact. energy: -0.119 local terms energy: -124.193215 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 11.707 (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: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -470.030162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.030162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.661652 (E_RNA) where: Base-Base interactions energy: -347.725 where: short stacking energy: -134.383 Base-Backbone interact. energy: 0.211 local terms energy: -134.147220 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 11.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -420.795066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.795066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.765130 (E_RNA) where: Base-Base interactions energy: -314.657 where: short stacking energy: -117.238 Base-Backbone interact. energy: -0.595 local terms energy: -114.512673 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 8.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -424.483717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.483717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.138315 (E_RNA) where: Base-Base interactions energy: -319.686 where: short stacking energy: -125.477 Base-Backbone interact. energy: -0.546 local terms energy: -113.906115 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 9.655 (S_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: 10 Temperature: 1.250000 Total energy: -400.022996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.022996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.051981 (E_RNA) where: Base-Base interactions energy: -291.939 where: short stacking energy: -116.050 Base-Backbone interact. energy: -0.454 local terms energy: -117.659049 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 10.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -373.348302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.348302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.629960 (E_RNA) where: Base-Base interactions energy: -281.102 where: short stacking energy: -108.942 Base-Backbone interact. energy: -0.240 local terms energy: -106.288185 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -28.985 Dist. restrs. and SS energy: 14.282 (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: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -351.992718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.992718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.130799 (E_RNA) where: Base-Base interactions energy: -265.243 where: short stacking energy: -91.369 Base-Backbone interact. energy: -0.176 local terms energy: -93.711936 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 7.138 (S_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: 11 Temperature: 0.900000 Total energy: -488.943375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.943375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.710677 (E_RNA) where: Base-Base interactions energy: -362.675 where: short stacking energy: -138.435 Base-Backbone interact. energy: -0.916 local terms energy: -133.119477 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 7.767 (S_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: 11 Temperature: 0.950000 Total energy: -552.003045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.003045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.320306 (E_RNA) where: Base-Base interactions energy: -405.665 where: short stacking energy: -142.727 Base-Backbone interact. energy: -0.124 local terms energy: -146.531037 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -40.904 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: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -484.182785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.182785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.116791 (E_RNA) where: Base-Base interactions energy: -352.540 where: short stacking energy: -128.187 Base-Backbone interact. energy: -1.255 local terms energy: -136.321595 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: 5.934 (S_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: 11 Temperature: 1.050000 Total energy: -485.339970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.339970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.292223 (E_RNA) where: Base-Base interactions energy: -362.404 where: short stacking energy: -136.782 Base-Backbone interact. energy: 0.517 local terms energy: -134.404889 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 10.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -449.943776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.943776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.909768 (E_RNA) where: Base-Base interactions energy: -330.518 where: short stacking energy: -131.261 Base-Backbone interact. energy: -0.442 local terms energy: -128.949689 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 9.966 (S_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: 11 Temperature: 1.150000 Total energy: -454.850970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.850970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.792714 (E_RNA) where: Base-Base interactions energy: -341.074 where: short stacking energy: -124.277 Base-Backbone interact. energy: -0.542 local terms energy: -120.176302 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 6.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -446.225974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.225974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.398221 (E_RNA) where: Base-Base interactions energy: -335.366 where: short stacking energy: -132.881 Base-Backbone interact. energy: -0.917 local terms energy: -121.115085 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 11.172 (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: 11 Temperature: 1.250000 Total energy: -421.831419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.831419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.922720 (E_RNA) where: Base-Base interactions energy: -315.235 where: short stacking energy: -124.950 Base-Backbone interact. energy: -0.435 local terms energy: -118.252806 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 12.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -391.012385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.012385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.559857 (E_RNA) where: Base-Base interactions energy: -288.312 where: short stacking energy: -106.730 Base-Backbone interact. energy: -0.981 local terms energy: -110.267689 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -24.953 Dist. restrs. and SS energy: 8.547 (S_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: 11 Temperature: 1.350000 Total energy: -357.395545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.395545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.681519 (E_RNA) where: Base-Base interactions energy: -268.650 where: short stacking energy: -102.523 Base-Backbone interact. energy: 0.008 local terms energy: -107.040283 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 18.286 (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: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -550.358318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.358318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.156816 (E_RNA) where: Base-Base interactions energy: -409.015 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.171 local terms energy: -143.971727 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -488.039472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.039472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.146460 (E_RNA) where: Base-Base interactions energy: -359.225 where: short stacking energy: -138.186 Base-Backbone interact. energy: 0.070 local terms energy: -134.991491 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -495.504945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.504945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.196909 (E_RNA) where: Base-Base interactions energy: -378.348 where: short stacking energy: -146.222 Base-Backbone interact. energy: 1.022 local terms energy: -130.870662 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 12.692 (S_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: 12 Temperature: 1.050000 Total energy: -490.982676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.982676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.739662 (E_RNA) where: Base-Base interactions energy: -358.509 where: short stacking energy: -126.209 Base-Backbone interact. energy: -1.091 local terms energy: -136.139576 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -448.308083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.308083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.745838 (E_RNA) where: Base-Base interactions energy: -330.380 where: short stacking energy: -134.088 Base-Backbone interact. energy: -1.154 local terms energy: -129.211868 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 12.438 (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: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -452.749883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.749883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.223326 (E_RNA) where: Base-Base interactions energy: -331.067 where: short stacking energy: -128.945 Base-Backbone interact. energy: -0.296 local terms energy: -128.861076 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -441.784506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.784506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.342394 (E_RNA) where: Base-Base interactions energy: -325.175 where: short stacking energy: -133.354 Base-Backbone interact. energy: -0.920 local terms energy: -129.331158 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 13.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -476.001338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.001338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.418297 (E_RNA) where: Base-Base interactions energy: -350.799 where: short stacking energy: -128.080 Base-Backbone interact. energy: -0.209 local terms energy: -130.410602 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 5.417 (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: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -365.585655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.585655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.144033 (E_RNA) where: Base-Base interactions energy: -269.429 where: short stacking energy: -91.339 Base-Backbone interact. energy: -0.054 local terms energy: -105.660411 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 9.558 (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: 12 Temperature: 1.350000 Total energy: -410.617807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.617807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.111109 (E_RNA) where: Base-Base interactions energy: -317.526 where: short stacking energy: -120.534 Base-Backbone interact. energy: -0.025 local terms energy: -102.560565 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 9.493 (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: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -565.317587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.317587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.590884 (E_RNA) where: Base-Base interactions energy: -415.955 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.007 local terms energy: -149.628439 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -494.419233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.419233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.249544 (E_RNA) where: Base-Base interactions energy: -357.330 where: short stacking energy: -135.390 Base-Backbone interact. energy: -1.075 local terms energy: -142.844503 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 6.830 (S_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: 13 Temperature: 1.000000 Total energy: -486.489135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.489135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.306874 (E_RNA) where: Base-Base interactions energy: -363.582 where: short stacking energy: -136.622 Base-Backbone interact. energy: 2.282 local terms energy: -135.006639 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 9.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -479.296132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.296132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.569353 (E_RNA) where: Base-Base interactions energy: -358.334 where: short stacking energy: -130.398 Base-Backbone interact. energy: -0.979 local terms energy: -127.256667 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 7.273 (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: 13 Temperature: 1.100000 Total energy: -462.861230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.861230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.702577 (E_RNA) where: Base-Base interactions energy: -341.799 where: short stacking energy: -134.235 Base-Backbone interact. energy: -0.363 local terms energy: -130.540639 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 9.841 (S_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: 13 Temperature: 1.150000 Total energy: -433.556301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.556301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.540134 (E_RNA) where: Base-Base interactions energy: -326.472 where: short stacking energy: -123.407 Base-Backbone interact. energy: -1.261 local terms energy: -115.807320 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -29.839 Dist. restrs. and SS energy: 9.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -492.070783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.070783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.407702 (E_RNA) where: Base-Base interactions energy: -374.547 where: short stacking energy: -137.441 Base-Backbone interact. energy: -0.710 local terms energy: -125.150493 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 8.337 (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: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -496.271684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.271684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.286987 (E_RNA) where: Base-Base interactions energy: -366.902 where: short stacking energy: -139.084 Base-Backbone interact. energy: 1.256 local terms energy: -132.641048 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -368.098460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.098460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.537032 (E_RNA) where: Base-Base interactions energy: -267.995 where: short stacking energy: -99.261 Base-Backbone interact. energy: 0.402 local terms energy: -110.943783 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -27.148 Dist. restrs. and SS energy: 10.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -385.681968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.681968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.878989 (E_RNA) where: Base-Base interactions energy: -295.998 where: short stacking energy: -101.500 Base-Backbone interact. energy: -1.262 local terms energy: -98.680081 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -26.899 Dist. restrs. and SS energy: 10.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -578.481971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.481971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.162559 (E_RNA) where: Base-Base interactions energy: -428.416 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.087 local terms energy: -150.659664 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -42.836 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: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -500.049133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.049133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.851212 (E_RNA) where: Base-Base interactions energy: -375.650 where: short stacking energy: -150.710 Base-Backbone interact. energy: -0.669 local terms energy: -129.532070 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 5.802 (S_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: 14 Temperature: 1.000000 Total energy: -490.192153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.192153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.532185 (E_RNA) where: Base-Base interactions energy: -354.643 where: short stacking energy: -126.132 Base-Backbone interact. energy: -0.724 local terms energy: -138.165834 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -479.873854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.873854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.852356 (E_RNA) where: Base-Base interactions energy: -348.077 where: short stacking energy: -133.573 Base-Backbone interact. energy: 0.362 local terms energy: -142.137405 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 9.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -469.449901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.449901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.441335 (E_RNA) where: Base-Base interactions energy: -337.115 where: short stacking energy: -117.487 Base-Backbone interact. energy: -1.062 local terms energy: -135.263563 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 3.991 (S_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: 14 Temperature: 1.150000 Total energy: -440.689240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.689240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.834198 (E_RNA) where: Base-Base interactions energy: -311.066 where: short stacking energy: -115.742 Base-Backbone interact. energy: -0.985 local terms energy: -134.178696 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -495.288049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.288049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.230200 (E_RNA) where: Base-Base interactions energy: -372.007 where: short stacking energy: -143.257 Base-Backbone interact. energy: -0.007 local terms energy: -125.215923 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -491.111050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.111050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.403020 (E_RNA) where: Base-Base interactions energy: -371.516 where: short stacking energy: -137.650 Base-Backbone interact. energy: -0.826 local terms energy: -122.061126 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -519.541159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.541159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.298452 (E_RNA) where: Base-Base interactions energy: -392.488 where: short stacking energy: -147.802 Base-Backbone interact. energy: -0.004 local terms energy: -127.806567 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -41.217 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: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -468.070842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.070842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.937754 (E_RNA) where: Base-Base interactions energy: -357.909 where: short stacking energy: -135.543 Base-Backbone interact. energy: -1.169 local terms energy: -110.859549 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -580.112412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.112412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.369462 (E_RNA) where: Base-Base interactions energy: -429.844 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.004 local terms energy: -150.522099 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -45.874 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: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -502.325842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.325842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.765207 (E_RNA) where: Base-Base interactions energy: -357.586 where: short stacking energy: -130.000 Base-Backbone interact. energy: -0.041 local terms energy: -151.564112 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -493.593128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.593128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.237540 (E_RNA) where: Base-Base interactions energy: -353.978 where: short stacking energy: -139.432 Base-Backbone interact. energy: 1.006 local terms energy: -148.284155 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 7.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -468.089344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.089344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.643464 (E_RNA) where: Base-Base interactions energy: -347.154 where: short stacking energy: -133.619 Base-Backbone interact. energy: -0.537 local terms energy: -131.952645 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 11.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -471.357998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.357998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.159099 (E_RNA) where: Base-Base interactions energy: -345.850 where: short stacking energy: -136.238 Base-Backbone interact. energy: -0.094 local terms energy: -139.215710 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 13.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -502.250293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.250293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.778264 (E_RNA) where: Base-Base interactions energy: -378.357 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.076 local terms energy: -129.344818 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -454.922302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.922302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.007639 (E_RNA) where: Base-Base interactions energy: -348.716 where: short stacking energy: -127.106 Base-Backbone interact. energy: -1.961 local terms energy: -110.330597 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 6.085 (S_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: 15 Temperature: 1.250000 Total energy: -547.127557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.127557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.547537 (E_RNA) where: Base-Base interactions energy: -409.462 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.042 local terms energy: -138.043034 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -44.221 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: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -492.037127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.037127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.553129 (E_RNA) where: Base-Base interactions energy: -365.790 where: short stacking energy: -136.694 Base-Backbone interact. energy: -0.410 local terms energy: -132.352972 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -501.442992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.442992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.238795 (E_RNA) where: Base-Base interactions energy: -394.896 where: short stacking energy: -145.282 Base-Backbone interact. energy: -0.418 local terms energy: -106.924947 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -7.761 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -587.235844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.235844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.574841 (E_RNA) where: Base-Base interactions energy: -435.272 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.242 local terms energy: -152.060833 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -523.059217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.059217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.973359 (E_RNA) where: Base-Base interactions energy: -378.553 where: short stacking energy: -142.138 Base-Backbone interact. energy: -0.322 local terms energy: -146.097958 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -485.791634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.791634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.595096 (E_RNA) where: Base-Base interactions energy: -361.296 where: short stacking energy: -138.476 Base-Backbone interact. energy: -0.305 local terms energy: -128.994785 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -491.310976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.310976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.293629 (E_RNA) where: Base-Base interactions energy: -358.197 where: short stacking energy: -141.284 Base-Backbone interact. energy: -0.803 local terms energy: -141.293875 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 8.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -519.436269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.436269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.872689 (E_RNA) where: Base-Base interactions energy: -391.133 where: short stacking energy: -147.477 Base-Backbone interact. energy: -0.510 local terms energy: -131.229996 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -467.916885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.916885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.075518 (E_RNA) where: Base-Base interactions energy: -346.092 where: short stacking energy: -127.105 Base-Backbone interact. energy: 1.358 local terms energy: -135.342185 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 12.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -565.397477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.397477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.048301 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.002 local terms energy: -140.871230 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -467.783335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.783335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.410000 (E_RNA) where: Base-Base interactions energy: -349.373 where: short stacking energy: -132.066 Base-Backbone interact. energy: -0.632 local terms energy: -122.833449 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -513.716234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.716234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.699215 (E_RNA) where: Base-Base interactions energy: -384.820 where: short stacking energy: -148.074 Base-Backbone interact. energy: -0.407 local terms energy: -132.472719 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -466.580403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.580403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.614710 (E_RNA) where: Base-Base interactions energy: -350.930 where: short stacking energy: -126.399 Base-Backbone interact. energy: 2.014 local terms energy: -121.699113 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -591.881407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.881407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.063847 (E_RNA) where: Base-Base interactions energy: -428.605 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.149 local terms energy: -163.309298 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -46.344 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: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -498.647679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.647679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.814173 (E_RNA) where: Base-Base interactions energy: -378.155 where: short stacking energy: -145.086 Base-Backbone interact. energy: 0.638 local terms energy: -128.297261 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -511.329693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.329693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.382853 (E_RNA) where: Base-Base interactions energy: -379.190 where: short stacking energy: -142.335 Base-Backbone interact. energy: 0.338 local terms energy: -135.531281 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -517.566411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.566411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.684814 (E_RNA) where: Base-Base interactions energy: -381.795 where: short stacking energy: -145.751 Base-Backbone interact. energy: -0.205 local terms energy: -137.684729 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -484.239201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.239201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.942111 (E_RNA) where: Base-Base interactions energy: -360.029 where: short stacking energy: -132.872 Base-Backbone interact. energy: -0.092 local terms energy: -128.821052 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 4.703 (S_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: -574.437195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.437195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.082819 (E_RNA) where: Base-Base interactions energy: -425.739 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.004 local terms energy: -149.339840 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -457.173005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.173005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.781253 (E_RNA) where: Base-Base interactions energy: -345.790 where: short stacking energy: -127.187 Base-Backbone interact. energy: -0.855 local terms energy: -129.136754 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 18.608 (S_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: 17 Temperature: 1.250000 Total energy: -453.829470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.829470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.118203 (E_RNA) where: Base-Base interactions energy: -345.571 where: short stacking energy: -123.585 Base-Backbone interact. energy: 1.271 local terms energy: -115.818470 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 6.289 (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: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -483.750943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.750943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.689268 (E_RNA) where: Base-Base interactions energy: -355.007 where: short stacking energy: -135.692 Base-Backbone interact. energy: -0.700 local terms energy: -131.981943 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -467.905958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.905958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.143161 (E_RNA) where: Base-Base interactions energy: -349.078 where: short stacking energy: -131.195 Base-Backbone interact. energy: 0.495 local terms energy: -128.560493 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 9.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -591.171429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.171429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.223866 (E_RNA) where: Base-Base interactions energy: -431.072 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.609 local terms energy: -159.542834 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -495.701224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.701224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.800333 (E_RNA) where: Base-Base interactions energy: -374.585 where: short stacking energy: -137.212 Base-Backbone interact. energy: -0.644 local terms energy: -131.571123 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 11.099 (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: 18 Temperature: 1.000000 Total energy: -528.572109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.572109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.097812 (E_RNA) where: Base-Base interactions energy: -396.092 where: short stacking energy: -148.660 Base-Backbone interact. energy: -0.037 local terms energy: -133.968590 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -505.390876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.390876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.873619 (E_RNA) where: Base-Base interactions energy: -371.498 where: short stacking energy: -134.255 Base-Backbone interact. energy: -1.236 local terms energy: -135.139152 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -589.072519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.072519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.252869 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -169.000 Base-Backbone interact. energy: -0.001 local terms energy: -157.463894 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -51.642 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: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -477.454773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.454773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.941870 (E_RNA) where: Base-Base interactions energy: -354.729 where: short stacking energy: -130.470 Base-Backbone interact. energy: -0.300 local terms energy: -129.912696 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -464.170081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.170081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.602417 (E_RNA) where: Base-Base interactions energy: -350.860 where: short stacking energy: -135.512 Base-Backbone interact. energy: -0.415 local terms energy: -126.327488 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 13.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -443.394019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.394019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.918201 (E_RNA) where: Base-Base interactions energy: -326.310 where: short stacking energy: -126.550 Base-Backbone interact. energy: -0.825 local terms energy: -122.783269 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 6.524 (S_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: 18 Temperature: 1.300000 Total energy: -484.280526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.280526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.078141 (E_RNA) where: Base-Base interactions energy: -369.166 where: short stacking energy: -138.019 Base-Backbone interact. energy: -0.726 local terms energy: -122.185587 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 7.798 (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: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -466.613830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.613830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.578746 (E_RNA) where: Base-Base interactions energy: -347.126 where: short stacking energy: -130.822 Base-Backbone interact. energy: -0.366 local terms energy: -128.086742 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 8.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -589.708631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.708631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.009464 (E_RNA) where: Base-Base interactions energy: -442.504 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.577 local terms energy: -146.927806 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -45.657 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: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -532.200953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.200953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.043646 (E_RNA) where: Base-Base interactions energy: -399.288 where: short stacking energy: -150.502 Base-Backbone interact. energy: -0.258 local terms energy: -134.497323 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -499.693895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.693895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.953579 (E_RNA) where: Base-Base interactions energy: -366.355 where: short stacking energy: -136.870 Base-Backbone interact. energy: -0.708 local terms energy: -140.890739 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -589.074496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.074496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.373634 (E_RNA) where: Base-Base interactions energy: -428.080 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.004 local terms energy: -161.289673 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -496.771963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.771963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.518264 (E_RNA) where: Base-Base interactions energy: -361.978 where: short stacking energy: -132.259 Base-Backbone interact. energy: -1.130 local terms energy: -137.410418 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -484.264053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.264053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.001851 (E_RNA) where: Base-Base interactions energy: -348.073 where: short stacking energy: -140.336 Base-Backbone interact. energy: 0.578 local terms energy: -144.507269 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -447.084684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.084684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.742739 (E_RNA) where: Base-Base interactions energy: -328.992 where: short stacking energy: -130.772 Base-Backbone interact. energy: -0.277 local terms energy: -131.472987 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 13.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -492.141850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.141850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.679042 (E_RNA) where: Base-Base interactions energy: -369.555 where: short stacking energy: -131.491 Base-Backbone interact. energy: -0.565 local terms energy: -130.559060 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 8.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -447.285488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.285488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.231221 (E_RNA) where: Base-Base interactions energy: -328.986 where: short stacking energy: -123.776 Base-Backbone interact. energy: -1.634 local terms energy: -128.612037 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 11.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -490.063435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.063435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.603602 (E_RNA) where: Base-Base interactions energy: -380.646 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.500 local terms energy: -115.457582 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 6.540 (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: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -589.849595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.849595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.871453 (E_RNA) where: Base-Base interactions energy: -430.356 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.001 local terms energy: -159.513988 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -536.381541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.381541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.413022 (E_RNA) where: Base-Base interactions energy: -391.768 where: short stacking energy: -149.941 Base-Backbone interact. energy: 0.474 local terms energy: -148.118817 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -600.448148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.448148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.515384 (E_RNA) where: Base-Base interactions energy: -440.039 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.003 local terms energy: -160.472796 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -484.102081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.102081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.177448 (E_RNA) where: Base-Base interactions energy: -361.078 where: short stacking energy: -132.790 Base-Backbone interact. energy: -0.849 local terms energy: -127.250738 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -508.199455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.199455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.590131 (E_RNA) where: Base-Base interactions energy: -368.112 where: short stacking energy: -140.424 Base-Backbone interact. energy: 0.039 local terms energy: -142.517718 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 2.391 (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: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -484.622865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.622865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.310613 (E_RNA) where: Base-Base interactions energy: -353.919 where: short stacking energy: -139.763 Base-Backbone interact. energy: 0.376 local terms energy: -136.920076 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -503.721610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.721610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.751646 (E_RNA) where: Base-Base interactions energy: -376.355 where: short stacking energy: -140.348 Base-Backbone interact. energy: -0.326 local terms energy: -135.070901 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -447.130808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.130808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.461604 (E_RNA) where: Base-Base interactions energy: -331.916 where: short stacking energy: -130.244 Base-Backbone interact. energy: 0.004 local terms energy: -131.549745 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 16.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -499.240938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.240938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.970741 (E_RNA) where: Base-Base interactions energy: -366.309 where: short stacking energy: -138.303 Base-Backbone interact. energy: -0.407 local terms energy: -136.255072 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -421.081254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.081254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.291172 (E_RNA) where: Base-Base interactions energy: -323.271 where: short stacking energy: -116.444 Base-Backbone interact. energy: -1.719 local terms energy: -106.301378 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: 10.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -591.254885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.254885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.777521 (E_RNA) where: Base-Base interactions energy: -438.075 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.167 local terms energy: -153.969462 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -612.409209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.409209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.582147 (E_RNA) where: Base-Base interactions energy: -441.529 where: short stacking energy: -170.380 Base-Backbone interact. energy: -0.000 local terms energy: -171.053402 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -51.884 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: 21 Temperature: 1.000000 Total energy: -520.969916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.969916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.255854 (E_RNA) where: Base-Base interactions energy: -380.952 where: short stacking energy: -141.618 Base-Backbone interact. energy: -0.415 local terms energy: -143.888729 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -490.682839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.682839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.346929 (E_RNA) where: Base-Base interactions energy: -357.112 where: short stacking energy: -133.399 Base-Backbone interact. energy: -0.762 local terms energy: -138.472887 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 5.664 (S_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: -503.586428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.586428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.910884 (E_RNA) where: Base-Base interactions energy: -369.889 where: short stacking energy: -141.639 Base-Backbone interact. energy: -1.429 local terms energy: -137.592813 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -37.781 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: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -526.336355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.336355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.574127 (E_RNA) where: Base-Base interactions energy: -391.534 where: short stacking energy: -143.910 Base-Backbone interact. energy: 1.645 local terms energy: -146.684561 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 10.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -489.448972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.448972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.859496 (E_RNA) where: Base-Base interactions energy: -359.384 where: short stacking energy: -144.089 Base-Backbone interact. energy: 1.068 local terms energy: -137.543555 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 6.411 (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: 21 Temperature: 1.250000 Total energy: -503.703624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.703624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.627177 (E_RNA) where: Base-Base interactions energy: -373.670 where: short stacking energy: -134.840 Base-Backbone interact. energy: -0.590 local terms energy: -132.366854 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -428.575166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.575166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.167023 (E_RNA) where: Base-Base interactions energy: -322.411 where: short stacking energy: -126.690 Base-Backbone interact. energy: -0.061 local terms energy: -122.695032 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 16.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -442.631603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.631603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.700838 (E_RNA) where: Base-Base interactions energy: -344.743 where: short stacking energy: -124.735 Base-Backbone interact. energy: 0.097 local terms energy: -103.054706 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 5.069 (S_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: 22 Temperature: 0.900000 Total energy: -619.152818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.152818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.261315 (E_RNA) where: Base-Base interactions energy: -447.630 where: short stacking energy: -174.619 Base-Backbone interact. energy: -0.165 local terms energy: -171.466366 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -51.727 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: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -593.351924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.351924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.571299 (E_RNA) where: Base-Base interactions energy: -436.501 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.001 local terms energy: -158.285282 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -532.547184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.547184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.315482 (E_RNA) where: Base-Base interactions energy: -399.815 where: short stacking energy: -153.827 Base-Backbone interact. energy: -0.032 local terms energy: -134.468429 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -511.168112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.168112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.081191 (E_RNA) where: Base-Base interactions energy: -374.612 where: short stacking energy: -139.966 Base-Backbone interact. energy: -0.800 local terms energy: -138.669105 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -512.527594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.527594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.458290 (E_RNA) where: Base-Base interactions energy: -381.162 where: short stacking energy: -147.484 Base-Backbone interact. energy: -1.027 local terms energy: -136.269636 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -495.003609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.003609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.378270 (E_RNA) where: Base-Base interactions energy: -371.326 where: short stacking energy: -141.060 Base-Backbone interact. energy: -1.295 local terms energy: -125.757309 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 3.375 (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: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -528.809411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.809411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.488239 (E_RNA) where: Base-Base interactions energy: -396.171 where: short stacking energy: -144.542 Base-Backbone interact. energy: -0.448 local terms energy: -132.868934 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -41.553 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: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -476.109091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.109091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.197742 (E_RNA) where: Base-Base interactions energy: -361.512 where: short stacking energy: -130.273 Base-Backbone interact. energy: -0.051 local terms energy: -120.634743 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 6.089 (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: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -446.727983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.727983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.700554 (E_RNA) where: Base-Base interactions energy: -326.184 where: short stacking energy: -119.738 Base-Backbone interact. energy: -2.019 local terms energy: -122.497151 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -34.502 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: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -414.764708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.764708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.048890 (E_RNA) where: Base-Base interactions energy: -305.683 where: short stacking energy: -110.859 Base-Backbone interact. energy: 3.118 local terms energy: -129.484055 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 17.284 (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: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -611.893544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.893544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.092699 (E_RNA) where: Base-Base interactions energy: -440.195 where: short stacking energy: -173.557 Base-Backbone interact. energy: -0.157 local terms energy: -171.741195 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -49.285 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: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -596.565712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.565712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.703443 (E_RNA) where: Base-Base interactions energy: -434.321 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.165 local terms energy: -162.217512 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -51.606 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: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -542.068844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.068844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.620837 (E_RNA) where: Base-Base interactions energy: -397.951 where: short stacking energy: -148.332 Base-Backbone interact. energy: -0.024 local terms energy: -145.646147 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -534.157156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.157156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.690677 (E_RNA) where: Base-Base interactions energy: -396.662 where: short stacking energy: -148.739 Base-Backbone interact. energy: 4.235 local terms energy: -144.264198 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -500.157232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.157232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.939653 (E_RNA) where: Base-Base interactions energy: -376.766 where: short stacking energy: -136.429 Base-Backbone interact. energy: -0.867 local terms energy: -126.306660 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -524.229124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.229124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.833395 (E_RNA) where: Base-Base interactions energy: -390.635 where: short stacking energy: -149.303 Base-Backbone interact. energy: -0.458 local terms energy: -134.740628 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -494.713398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.713398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.593054 (E_RNA) where: Base-Base interactions energy: -363.217 where: short stacking energy: -134.968 Base-Backbone interact. energy: -0.868 local terms energy: -134.508108 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -455.801017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.801017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.910312 (E_RNA) where: Base-Base interactions energy: -337.984 where: short stacking energy: -118.594 Base-Backbone interact. energy: 0.672 local terms energy: -122.598216 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 4.109 (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: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -478.595607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.595607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.144051 (E_RNA) where: Base-Base interactions energy: -360.168 where: short stacking energy: -147.980 Base-Backbone interact. energy: -0.895 local terms energy: -125.080240 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: 7.548 (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: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -429.988672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.988672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.071718 (E_RNA) where: Base-Base interactions energy: -327.464 where: short stacking energy: -115.251 Base-Backbone interact. energy: 1.050 local terms energy: -117.657500 where: bonds (distance) C4'-P energy: -9.794 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 14.083 (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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -606.105061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.105061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.406511 (E_RNA) where: Base-Base interactions energy: -448.406 where: short stacking energy: -172.936 Base-Backbone interact. energy: -0.043 local terms energy: -157.956873 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -604.098444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.098444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.204066 (E_RNA) where: Base-Base interactions energy: -436.210 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.204 local terms energy: -167.789951 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -539.204102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.204102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.514877 (E_RNA) where: Base-Base interactions energy: -392.904 where: short stacking energy: -147.631 Base-Backbone interact. energy: -0.013 local terms energy: -149.597327 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -535.065520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.065520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.876821 (E_RNA) where: Base-Base interactions energy: -391.952 where: short stacking energy: -146.618 Base-Backbone interact. energy: -0.425 local terms energy: -150.499769 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -526.017164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.017164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.745536 (E_RNA) where: Base-Base interactions energy: -396.091 where: short stacking energy: -141.461 Base-Backbone interact. energy: 2.297 local terms energy: -132.951925 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -485.002276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.002276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.577728 (E_RNA) where: Base-Base interactions energy: -354.983 where: short stacking energy: -139.334 Base-Backbone interact. energy: -1.796 local terms energy: -134.798314 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 6.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -485.104887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.104887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.893486 (E_RNA) where: Base-Base interactions energy: -365.351 where: short stacking energy: -128.084 Base-Backbone interact. energy: -1.681 local terms energy: -121.861135 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -473.315778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.315778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.506777 (E_RNA) where: Base-Base interactions energy: -346.651 where: short stacking energy: -131.588 Base-Backbone interact. energy: -0.833 local terms energy: -135.023613 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 9.191 (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: 24 Temperature: 1.300000 Total energy: -475.557108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.557108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.874513 (E_RNA) where: Base-Base interactions energy: -356.912 where: short stacking energy: -130.445 Base-Backbone interact. energy: -0.181 local terms energy: -126.782006 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 8.317 (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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -456.315963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.315963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.257471 (E_RNA) where: Base-Base interactions energy: -362.593 where: short stacking energy: -136.590 Base-Backbone interact. energy: 1.044 local terms energy: -116.708360 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 21.942 (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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -606.658629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.658629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.889539 (E_RNA) where: Base-Base interactions energy: -448.089 where: short stacking energy: -173.776 Base-Backbone interact. energy: -0.001 local terms energy: -158.800210 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -598.584483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.584483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.925592 (E_RNA) where: Base-Base interactions energy: -439.881 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.001 local terms energy: -159.043576 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -46.943 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: 25 Temperature: 1.000000 Total energy: -526.404210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.404210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.626819 (E_RNA) where: Base-Base interactions energy: -381.239 where: short stacking energy: -147.146 Base-Backbone interact. energy: -0.030 local terms energy: -148.357703 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -543.772404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.772404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.482712 (E_RNA) where: Base-Base interactions energy: -402.668 where: short stacking energy: -151.508 Base-Backbone interact. energy: 3.679 local terms energy: -145.492916 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -41.313 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: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -509.903814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.903814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.793948 (E_RNA) where: Base-Base interactions energy: -365.606 where: short stacking energy: -137.989 Base-Backbone interact. energy: -0.446 local terms energy: -147.741998 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -505.012821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.012821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.241418 (E_RNA) where: Base-Base interactions energy: -364.340 where: short stacking energy: -127.993 Base-Backbone interact. energy: -0.841 local terms energy: -142.060498 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -467.894586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.894586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.059163 (E_RNA) where: Base-Base interactions energy: -340.292 where: short stacking energy: -122.739 Base-Backbone interact. energy: -0.548 local terms energy: -133.219562 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -504.170389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.170389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.430714 (E_RNA) where: Base-Base interactions energy: -380.302 where: short stacking energy: -146.975 Base-Backbone interact. energy: -0.047 local terms energy: -126.382618 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -459.232590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.232590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.490264 (E_RNA) where: Base-Base interactions energy: -332.456 where: short stacking energy: -122.001 Base-Backbone interact. energy: -0.097 local terms energy: -132.937345 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -435.039135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.039135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.830653 (E_RNA) where: Base-Base interactions energy: -337.330 where: short stacking energy: -125.604 Base-Backbone interact. energy: -0.225 local terms energy: -120.275672 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 22.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -608.031255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.031255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.151628 (E_RNA) where: Base-Base interactions energy: -442.411 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.003 local terms energy: -165.737744 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -602.665770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.665770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.839991 (E_RNA) where: Base-Base interactions energy: -438.263 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.001 local terms energy: -164.576556 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -50.740 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: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -561.213370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.213370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.733025 (E_RNA) where: Base-Base interactions energy: -411.234 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.351 local terms energy: -150.148208 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -518.369339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.369339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.454238 (E_RNA) where: Base-Base interactions energy: -380.250 where: short stacking energy: -135.437 Base-Backbone interact. energy: 2.502 local terms energy: -141.707106 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -509.563086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.563086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.665988 (E_RNA) where: Base-Base interactions energy: -372.409 where: short stacking energy: -139.864 Base-Backbone interact. energy: -1.798 local terms energy: -139.459790 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -510.998403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.998403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.883862 (E_RNA) where: Base-Base interactions energy: -374.586 where: short stacking energy: -143.134 Base-Backbone interact. energy: -0.462 local terms energy: -138.835746 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 2.885 (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: 26 Temperature: 1.200000 Total energy: -525.978732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.978732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.015916 (E_RNA) where: Base-Base interactions energy: -402.755 where: short stacking energy: -159.535 Base-Backbone interact. energy: 0.056 local terms energy: -125.317437 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -43.196 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: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -511.714634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.714634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.225273 (E_RNA) where: Base-Base interactions energy: -383.432 where: short stacking energy: -139.399 Base-Backbone interact. energy: -0.292 local terms energy: -128.501866 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -455.903247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.903247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.498832 (E_RNA) where: Base-Base interactions energy: -320.722 where: short stacking energy: -117.390 Base-Backbone interact. energy: -0.679 local terms energy: -139.097675 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 4.596 (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: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -437.127213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.127213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.945373 (E_RNA) where: Base-Base interactions energy: -341.868 where: short stacking energy: -132.547 Base-Backbone interact. energy: -0.178 local terms energy: -115.428364 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 19.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -606.552231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.552231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.724784 (E_RNA) where: Base-Base interactions energy: -444.901 where: short stacking energy: -173.223 Base-Backbone interact. energy: -0.001 local terms energy: -161.822219 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -611.591361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.591361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.658302 (E_RNA) where: Base-Base interactions energy: -442.694 where: short stacking energy: -172.640 Base-Backbone interact. energy: -0.000 local terms energy: -168.964415 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -563.813564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.813564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.912426 (E_RNA) where: Base-Base interactions energy: -419.593 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.647 local terms energy: -143.671687 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -524.756057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.756057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.506954 (E_RNA) where: Base-Base interactions energy: -390.640 where: short stacking energy: -151.001 Base-Backbone interact. energy: 2.285 local terms energy: -143.152002 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 6.751 (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: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -516.449511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.449511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.744903 (E_RNA) where: Base-Base interactions energy: -386.592 where: short stacking energy: -145.032 Base-Backbone interact. energy: -0.385 local terms energy: -130.767634 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -568.187637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.187637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.499201 (E_RNA) where: Base-Base interactions energy: -420.336 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.001 local terms energy: -148.162037 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -506.066490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.066490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.379515 (E_RNA) where: Base-Base interactions energy: -378.664 where: short stacking energy: -147.059 Base-Backbone interact. energy: 0.547 local terms energy: -131.262204 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -540.360570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.360570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.505793 (E_RNA) where: Base-Base interactions energy: -404.956 where: short stacking energy: -151.962 Base-Backbone interact. energy: -1.058 local terms energy: -134.492171 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -43.231 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: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -459.381580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.381580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.252781 (E_RNA) where: Base-Base interactions energy: -346.404 where: short stacking energy: -127.509 Base-Backbone interact. energy: -0.951 local terms energy: -117.109638 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -438.773208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.773208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.372682 (E_RNA) where: Base-Base interactions energy: -341.374 where: short stacking energy: -128.939 Base-Backbone interact. energy: 1.976 local terms energy: -124.973867 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 25.599 (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: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -601.819159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.819159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.909870 (E_RNA) where: Base-Base interactions energy: -445.562 where: short stacking energy: -173.375 Base-Backbone interact. energy: -0.042 local terms energy: -156.538010 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -606.145328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.145328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.324393 (E_RNA) where: Base-Base interactions energy: -439.734 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.000 local terms energy: -166.590343 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -51.403 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: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -557.492851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.492851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.921167 (E_RNA) where: Base-Base interactions energy: -410.422 where: short stacking energy: -151.490 Base-Backbone interact. energy: -0.346 local terms energy: -147.152974 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -43.826 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: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -517.986174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.986174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.977937 (E_RNA) where: Base-Base interactions energy: -386.343 where: short stacking energy: -145.594 Base-Backbone interact. energy: -0.650 local terms energy: -139.985051 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 8.992 (S_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: 28 Temperature: 1.100000 Total energy: -569.274448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.274448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.476976 (E_RNA) where: Base-Base interactions energy: -423.017 where: short stacking energy: -158.493 Base-Backbone interact. energy: -0.283 local terms energy: -146.177395 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -519.538952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.538952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.278828 (E_RNA) where: Base-Base interactions energy: -384.226 where: short stacking energy: -140.875 Base-Backbone interact. energy: -0.052 local terms energy: -137.001544 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -542.615459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.615459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.183067 (E_RNA) where: Base-Base interactions energy: -411.256 where: short stacking energy: -148.492 Base-Backbone interact. energy: 1.336 local terms energy: -133.262755 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -506.137260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.137260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.934749 (E_RNA) where: Base-Base interactions energy: -378.995 where: short stacking energy: -145.292 Base-Backbone interact. energy: 1.473 local terms energy: -133.412725 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 4.797 (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: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -451.815523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.815523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.249685 (E_RNA) where: Base-Base interactions energy: -344.103 where: short stacking energy: -134.180 Base-Backbone interact. energy: 0.391 local terms energy: -131.537184 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 23.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -454.688362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.688362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.117554 (E_RNA) where: Base-Base interactions energy: -349.321 where: short stacking energy: -131.050 Base-Backbone interact. energy: -0.945 local terms energy: -108.852294 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -612.146605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.146605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.454775 (E_RNA) where: Base-Base interactions energy: -446.752 where: short stacking energy: -172.140 Base-Backbone interact. energy: -0.041 local terms energy: -166.018203 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -605.634639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.634639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.853215 (E_RNA) where: Base-Base interactions energy: -438.886 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.000 local terms energy: -166.966970 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -562.983921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.983921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.534776 (E_RNA) where: Base-Base interactions energy: -413.812 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.702 local terms energy: -149.120780 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -584.202304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.202304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.855715 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.158 local terms energy: -159.071871 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.594 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: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -517.261359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.261359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.883330 (E_RNA) where: Base-Base interactions energy: -387.990 where: short stacking energy: -142.234 Base-Backbone interact. energy: -0.915 local terms energy: -131.978958 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -40.108 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: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -554.840673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.840673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.046593 (E_RNA) where: Base-Base interactions energy: -411.837 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.513 local terms energy: -142.696847 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -500.074555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.074555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.654844 (E_RNA) where: Base-Base interactions energy: -371.033 where: short stacking energy: -131.706 Base-Backbone interact. energy: -0.148 local terms energy: -130.474481 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -36.252 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: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -488.040009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.040009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.405570 (E_RNA) where: Base-Base interactions energy: -370.366 where: short stacking energy: -138.877 Base-Backbone interact. energy: -0.903 local terms energy: -123.136221 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -454.889521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.889521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.331227 (E_RNA) where: Base-Base interactions energy: -351.264 where: short stacking energy: -136.966 Base-Backbone interact. energy: 1.764 local terms energy: -131.831279 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 26.442 (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: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -427.951427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.951427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.053185 (E_RNA) where: Base-Base interactions energy: -317.163 where: short stacking energy: -118.563 Base-Backbone interact. energy: -0.390 local terms energy: -118.499910 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 8.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -620.350432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.350432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.372844 (E_RNA) where: Base-Base interactions energy: -450.117 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.000 local terms energy: -170.255232 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -611.320203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.320203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.372533 (E_RNA) where: Base-Base interactions energy: -447.850 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.002 local terms energy: -163.829738 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.052 (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: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -593.506537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.506537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.816015 (E_RNA) where: Base-Base interactions energy: -433.770 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.001 local terms energy: -160.045568 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -553.888011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.888011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.133982 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -154.739 Base-Backbone interact. energy: -0.522 local terms energy: -138.624972 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -560.768620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.768620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.013826 (E_RNA) where: Base-Base interactions energy: -409.786 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.999 local terms energy: -150.229348 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -507.630548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.630548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.526536 (E_RNA) where: Base-Base interactions energy: -374.673 where: short stacking energy: -142.586 Base-Backbone interact. energy: -1.169 local terms energy: -137.684054 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -499.103942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.103942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.617788 (E_RNA) where: Base-Base interactions energy: -375.825 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.186 local terms energy: -128.606550 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -501.896044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.896044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.826714 (E_RNA) where: Base-Base interactions energy: -380.781 where: short stacking energy: -147.523 Base-Backbone interact. energy: 6.077 local terms energy: -130.123379 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -461.817621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.817621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.512359 (E_RNA) where: Base-Base interactions energy: -372.882 where: short stacking energy: -140.043 Base-Backbone interact. energy: 0.160 local terms energy: -106.789805 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 17.695 (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: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -435.764079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.764079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.424543 (E_RNA) where: Base-Base interactions energy: -336.684 where: short stacking energy: -127.872 Base-Backbone interact. energy: -1.158 local terms energy: -107.236559 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 8.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -613.079916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.079916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.230356 (E_RNA) where: Base-Base interactions energy: -447.915 where: short stacking energy: -174.721 Base-Backbone interact. energy: -0.003 local terms energy: -165.312456 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -622.308691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.308691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.429590 (E_RNA) where: Base-Base interactions energy: -451.066 where: short stacking energy: -175.550 Base-Backbone interact. energy: -0.001 local terms energy: -171.363511 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -603.307083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.307083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.599184 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.616 local terms energy: -168.291181 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -51.140 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: 31 Temperature: 1.050000 Total energy: -568.616601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.616601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.641188 (E_RNA) where: Base-Base interactions energy: -427.493 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.527 local terms energy: -140.620761 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -43.748 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: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -553.426674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.426674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.534506 (E_RNA) where: Base-Base interactions energy: -416.369 where: short stacking energy: -154.129 Base-Backbone interact. energy: 0.006 local terms energy: -137.171762 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -525.605997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.605997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.849190 (E_RNA) where: Base-Base interactions energy: -407.582 where: short stacking energy: -145.750 Base-Backbone interact. energy: -0.831 local terms energy: -117.436008 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -502.612682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.612682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.092387 (E_RNA) where: Base-Base interactions energy: -369.761 where: short stacking energy: -135.832 Base-Backbone interact. energy: -0.931 local terms energy: -136.400475 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -501.290808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.290808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.200750 (E_RNA) where: Base-Base interactions energy: -371.552 where: short stacking energy: -143.047 Base-Backbone interact. energy: -0.097 local terms energy: -132.551999 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 2.910 (S_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: 31 Temperature: 1.300000 Total energy: -451.265069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.265069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.858083 (E_RNA) where: Base-Base interactions energy: -337.330 where: short stacking energy: -126.040 Base-Backbone interact. energy: -0.162 local terms energy: -133.365141 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 19.593 (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: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -426.601102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.601102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.636524 (E_RNA) where: Base-Base interactions energy: -323.803 where: short stacking energy: -133.061 Base-Backbone interact. energy: -0.806 local terms energy: -111.141803 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 8.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -615.422269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.422269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.771815 (E_RNA) where: Base-Base interactions energy: -450.232 where: short stacking energy: -174.708 Base-Backbone interact. energy: -0.240 local terms energy: -165.300091 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -52.830 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: 32 Temperature: 0.950000 Total energy: -614.398383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.398383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.618109 (E_RNA) where: Base-Base interactions energy: -445.088 where: short stacking energy: -173.966 Base-Backbone interact. energy: -0.012 local terms energy: -169.518488 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -572.524212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.524212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.610961 (E_RNA) where: Base-Base interactions energy: -423.546 where: short stacking energy: -154.851 Base-Backbone interact. energy: -0.416 local terms energy: -148.648258 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -596.771531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.771531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.107488 (E_RNA) where: Base-Base interactions energy: -433.045 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.321 local terms energy: -163.742087 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -543.656720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.656720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.035908 (E_RNA) where: Base-Base interactions energy: -414.233 where: short stacking energy: -150.702 Base-Backbone interact. energy: -0.882 local terms energy: -128.920902 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -539.149220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.149220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.804578 (E_RNA) where: Base-Base interactions energy: -396.315 where: short stacking energy: -148.716 Base-Backbone interact. energy: 1.163 local terms energy: -144.652607 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -500.783774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.783774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.594703 (E_RNA) where: Base-Base interactions energy: -380.662 where: short stacking energy: -150.153 Base-Backbone interact. energy: -1.100 local terms energy: -122.832562 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -39.248 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: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -482.807491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.807491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.177177 (E_RNA) where: Base-Base interactions energy: -357.160 where: short stacking energy: -129.242 Base-Backbone interact. energy: -0.150 local terms energy: -127.867400 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -447.411884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.411884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.199575 (E_RNA) where: Base-Base interactions energy: -344.160 where: short stacking energy: -127.289 Base-Backbone interact. energy: -0.025 local terms energy: -128.014027 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 24.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -441.015740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.015740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.246581 (E_RNA) where: Base-Base interactions energy: -351.350 where: short stacking energy: -133.150 Base-Backbone interact. energy: -0.983 local terms energy: -101.628822 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -7.879 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 8.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -613.222841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.222841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.608054 (E_RNA) where: Base-Base interactions energy: -442.880 where: short stacking energy: -172.167 Base-Backbone interact. energy: -0.330 local terms energy: -170.397206 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -587.398816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.398816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.977105 (E_RNA) where: Base-Base interactions energy: -439.501 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.584 local terms energy: -147.892044 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -46.589 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: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -613.423190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.423190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.451525 (E_RNA) where: Base-Base interactions energy: -449.854 where: short stacking energy: -174.958 Base-Backbone interact. energy: -0.002 local terms energy: -163.595595 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -553.012498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.012498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.940355 (E_RNA) where: Base-Base interactions energy: -406.622 where: short stacking energy: -156.255 Base-Backbone interact. energy: 0.266 local terms energy: -147.584063 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -39.026 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: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -585.407081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.407081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.598078 (E_RNA) where: Base-Base interactions energy: -425.170 where: short stacking energy: -157.386 Base-Backbone interact. energy: -0.007 local terms energy: -160.420467 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -550.334279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.334279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.822316 (E_RNA) where: Base-Base interactions energy: -406.146 where: short stacking energy: -154.025 Base-Backbone interact. energy: -0.759 local terms energy: -145.916993 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -482.648112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.648112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.428282 (E_RNA) where: Base-Base interactions energy: -367.840 where: short stacking energy: -132.712 Base-Backbone interact. energy: -1.558 local terms energy: -114.030249 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -495.000881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.000881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.303892 (E_RNA) where: Base-Base interactions energy: -366.915 where: short stacking energy: -136.202 Base-Backbone interact. energy: -0.061 local terms energy: -133.327580 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -435.164137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.164137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.232914 (E_RNA) where: Base-Base interactions energy: -345.647 where: short stacking energy: -135.436 Base-Backbone interact. energy: 0.855 local terms energy: -110.441489 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 20.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -433.961868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.961868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.842637 (E_RNA) where: Base-Base interactions energy: -321.334 where: short stacking energy: -125.740 Base-Backbone interact. energy: -0.510 local terms energy: -119.998805 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 7.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -609.961945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.961945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.098267 (E_RNA) where: Base-Base interactions energy: -446.672 where: short stacking energy: -168.723 Base-Backbone interact. energy: -0.001 local terms energy: -163.425664 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -574.699331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.699331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.961032 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.757 local terms energy: -146.401040 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -44.677 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: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -592.204885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.204885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.555935 (E_RNA) where: Base-Base interactions energy: -427.457 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.002 local terms energy: -165.096700 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -560.140409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.140409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.650488 (E_RNA) where: Base-Base interactions energy: -414.996 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.050 local terms energy: -145.604949 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -550.037557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.037557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.290332 (E_RNA) where: Base-Base interactions energy: -413.316 where: short stacking energy: -149.751 Base-Backbone interact. energy: -0.527 local terms energy: -136.777381 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -585.483725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.483725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.905522 (E_RNA) where: Base-Base interactions energy: -430.127 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.000 local terms energy: -155.777722 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -504.081178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.081178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.865062 (E_RNA) where: Base-Base interactions energy: -379.398 where: short stacking energy: -145.310 Base-Backbone interact. energy: 0.594 local terms energy: -128.061583 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -37.535 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: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -468.782952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.782952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.861171 (E_RNA) where: Base-Base interactions energy: -341.483 where: short stacking energy: -128.721 Base-Backbone interact. energy: -1.125 local terms energy: -130.253387 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -449.773958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.773958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.300318 (E_RNA) where: Base-Base interactions energy: -339.202 where: short stacking energy: -126.776 Base-Backbone interact. energy: -0.335 local terms energy: -131.763274 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 21.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -428.217448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.217448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.508336 (E_RNA) where: Base-Base interactions energy: -336.615 where: short stacking energy: -122.843 Base-Backbone interact. energy: 0.270 local terms energy: -100.163138 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 8.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -615.251837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.251837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.516676 (E_RNA) where: Base-Base interactions energy: -448.957 where: short stacking energy: -173.646 Base-Backbone interact. energy: -0.001 local terms energy: -166.558292 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -50.497 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: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -611.537672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.537672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.793394 (E_RNA) where: Base-Base interactions energy: -441.685 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.002 local terms energy: -170.106574 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -581.008826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.008826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.757911 (E_RNA) where: Base-Base interactions energy: -430.333 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.522 local terms energy: -150.902652 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -43.777 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: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -553.701794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.701794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.065407 (E_RNA) where: Base-Base interactions energy: -403.367 where: short stacking energy: -153.095 Base-Backbone interact. energy: 0.586 local terms energy: -151.849482 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -549.929281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.929281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.404961 (E_RNA) where: Base-Base interactions energy: -412.886 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.671 local terms energy: -136.848158 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -587.672759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.672759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.678903 (E_RNA) where: Base-Base interactions energy: -433.686 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.001 local terms energy: -153.992687 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -488.530825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.530825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.467566 (E_RNA) where: Base-Base interactions energy: -357.024 where: short stacking energy: -129.664 Base-Backbone interact. energy: -0.902 local terms energy: -134.541655 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 3.937 (S_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: 35 Temperature: 1.250000 Total energy: -464.245500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.245500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.397346 (E_RNA) where: Base-Base interactions energy: -348.106 where: short stacking energy: -129.527 Base-Backbone interact. energy: 1.407 local terms energy: -122.698909 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -459.783649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.783649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.541739 (E_RNA) where: Base-Base interactions energy: -344.745 where: short stacking energy: -136.718 Base-Backbone interact. energy: -0.342 local terms energy: -138.455209 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 23.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -442.587008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.587008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.796216 (E_RNA) where: Base-Base interactions energy: -318.438 where: short stacking energy: -122.102 Base-Backbone interact. energy: 0.064 local terms energy: -136.422055 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 12.209 (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: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -617.355096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.355096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.768494 (E_RNA) where: Base-Base interactions energy: -450.312 where: short stacking energy: -175.714 Base-Backbone interact. energy: -0.001 local terms energy: -167.455200 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -602.751711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.751711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.810267 (E_RNA) where: Base-Base interactions energy: -445.727 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.002 local terms energy: -157.081045 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -553.043874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.043874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.581755 (E_RNA) where: Base-Base interactions energy: -400.281 where: short stacking energy: -148.023 Base-Backbone interact. energy: -1.312 local terms energy: -153.361030 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -576.192734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.192734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.333278 (E_RNA) where: Base-Base interactions energy: -417.943 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.616 local terms energy: -157.773771 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -583.728330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.728330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.305030 (E_RNA) where: Base-Base interactions energy: -434.854 where: short stacking energy: -169.599 Base-Backbone interact. energy: -0.003 local terms energy: -149.447468 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -543.446111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.446111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.064456 (E_RNA) where: Base-Base interactions energy: -403.032 where: short stacking energy: -149.032 Base-Backbone interact. energy: -0.531 local terms energy: -140.502096 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -43.266 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: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -502.704059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.704059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.104534 (E_RNA) where: Base-Base interactions energy: -370.186 where: short stacking energy: -139.492 Base-Backbone interact. energy: -0.489 local terms energy: -134.429917 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -473.831763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.831763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.770682 (E_RNA) where: Base-Base interactions energy: -361.473 where: short stacking energy: -123.997 Base-Backbone interact. energy: -0.555 local terms energy: -115.742227 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 3.939 (S_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: 36 Temperature: 1.300000 Total energy: -464.905495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.905495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.656189 (E_RNA) where: Base-Base interactions energy: -359.791 where: short stacking energy: -144.888 Base-Backbone interact. energy: -0.434 local terms energy: -123.431068 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 18.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -435.316395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.316395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.068208 (E_RNA) where: Base-Base interactions energy: -321.693 where: short stacking energy: -123.282 Base-Backbone interact. energy: -0.376 local terms energy: -123.999714 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 10.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -613.868369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.868369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.044060 (E_RNA) where: Base-Base interactions energy: -443.102 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.216 local terms energy: -170.725486 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -604.859449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.859449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.376892 (E_RNA) where: Base-Base interactions energy: -441.516 where: short stacking energy: -170.814 Base-Backbone interact. energy: -0.244 local terms energy: -163.617028 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -550.608939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.608939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.056836 (E_RNA) where: Base-Base interactions energy: -408.011 where: short stacking energy: -148.775 Base-Backbone interact. energy: -0.750 local terms energy: -146.295888 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -600.973169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.973169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.084291 (E_RNA) where: Base-Base interactions energy: -439.892 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.041 local terms energy: -161.151480 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -562.157136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.157136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.825989 (E_RNA) where: Base-Base interactions energy: -423.133 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.534 local terms energy: -139.158881 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -43.980 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: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -540.960753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.960753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.304848 (E_RNA) where: Base-Base interactions energy: -410.580 where: short stacking energy: -149.619 Base-Backbone interact. energy: 11.575 local terms energy: -142.299804 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -499.561214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.561214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.970684 (E_RNA) where: Base-Base interactions energy: -372.800 where: short stacking energy: -141.534 Base-Backbone interact. energy: 0.566 local terms energy: -129.736933 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -465.290880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.290880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.831654 (E_RNA) where: Base-Base interactions energy: -354.649 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.699 local terms energy: -119.484360 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 9.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -451.361857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.361857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.051983 (E_RNA) where: Base-Base interactions energy: -342.196 where: short stacking energy: -131.302 Base-Backbone interact. energy: -0.201 local terms energy: -130.654435 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 21.690 (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: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -432.581316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.581316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.811980 (E_RNA) where: Base-Base interactions energy: -314.210 where: short stacking energy: -116.942 Base-Backbone interact. energy: -1.085 local terms energy: -126.517242 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 9.231 (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: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -610.482407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.482407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.806496 (E_RNA) where: Base-Base interactions energy: -445.351 where: short stacking energy: -170.299 Base-Backbone interact. energy: -0.246 local terms energy: -165.209727 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -609.400669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.400669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.596555 (E_RNA) where: Base-Base interactions energy: -445.062 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.000 local terms energy: -164.534238 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -597.681276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.681276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.779159 (E_RNA) where: Base-Base interactions energy: -436.492 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.001 local terms energy: -161.286080 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -539.247047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.247047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.107373 (E_RNA) where: Base-Base interactions energy: -399.470 where: short stacking energy: -151.215 Base-Backbone interact. energy: -1.733 local terms energy: -139.904400 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -564.532133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.532133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.002437 (E_RNA) where: Base-Base interactions energy: -410.980 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.275 local terms energy: -153.747966 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -49.052 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: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -552.996429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.996429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.114573 (E_RNA) where: Base-Base interactions energy: -415.532 where: short stacking energy: -154.429 Base-Backbone interact. energy: -0.643 local terms energy: -136.939569 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -42.143 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: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -514.176308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.176308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.624284 (E_RNA) where: Base-Base interactions energy: -377.825 where: short stacking energy: -138.896 Base-Backbone interact. energy: -0.701 local terms energy: -139.098369 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -476.819000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.819000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.835321 (E_RNA) where: Base-Base interactions energy: -356.860 where: short stacking energy: -129.284 Base-Backbone interact. energy: -1.250 local terms energy: -126.725572 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -462.567105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.567105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.194372 (E_RNA) where: Base-Base interactions energy: -352.396 where: short stacking energy: -128.455 Base-Backbone interact. energy: -0.787 local terms energy: -126.011767 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 16.627 (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: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -432.085259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.085259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.477244 (E_RNA) where: Base-Base interactions energy: -320.837 where: short stacking energy: -117.934 Base-Backbone interact. energy: -0.657 local terms energy: -117.982885 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 7.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -614.310743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.310743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.395590 (E_RNA) where: Base-Base interactions energy: -444.597 where: short stacking energy: -173.652 Base-Backbone interact. energy: -0.001 local terms energy: -169.797662 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -613.107691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.107691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.271750 (E_RNA) where: Base-Base interactions energy: -448.149 where: short stacking energy: -174.251 Base-Backbone interact. energy: -0.000 local terms energy: -165.161096 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -600.745487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.745487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.803235 (E_RNA) where: Base-Base interactions energy: -436.543 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.003 local terms energy: -164.257390 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -51.042 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: 39 Temperature: 1.050000 Total energy: -568.298356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.298356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.594569 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.020 local terms energy: -144.916957 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -535.618122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.618122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.319533 (E_RNA) where: Base-Base interactions energy: -387.947 where: short stacking energy: -146.281 Base-Backbone interact. energy: 0.835 local terms energy: -151.403477 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -555.802695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.802695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.222044 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.856 local terms energy: -136.581670 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -45.479 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: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -506.828958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.828958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.963419 (E_RNA) where: Base-Base interactions energy: -386.463 where: short stacking energy: -148.976 Base-Backbone interact. energy: -0.363 local terms energy: -122.137347 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -484.580102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.580102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.070637 (E_RNA) where: Base-Base interactions energy: -355.448 where: short stacking energy: -136.497 Base-Backbone interact. energy: -0.716 local terms energy: -134.906166 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -446.079993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.079993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.121680 (E_RNA) where: Base-Base interactions energy: -345.036 where: short stacking energy: -131.437 Base-Backbone interact. energy: 0.928 local terms energy: -126.998093 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 23.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -432.028250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.028250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.270261 (E_RNA) where: Base-Base interactions energy: -323.869 where: short stacking energy: -117.949 Base-Backbone interact. energy: -1.566 local terms energy: -113.875148 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -608.650920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.650920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.809666 (E_RNA) where: Base-Base interactions energy: -445.969 where: short stacking energy: -174.223 Base-Backbone interact. energy: -0.001 local terms energy: -162.839710 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -50.567 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: 40 Temperature: 0.950000 Total energy: -607.736719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.736719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.987439 (E_RNA) where: Base-Base interactions energy: -439.444 where: short stacking energy: -172.867 Base-Backbone interact. energy: -0.289 local terms energy: -168.253868 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -589.332488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.332488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.401588 (E_RNA) where: Base-Base interactions energy: -439.546 where: short stacking energy: -168.773 Base-Backbone interact. energy: -0.000 local terms energy: -150.005960 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -577.578914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.578914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.016853 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.073 local terms energy: -158.103326 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -48.636 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: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -563.333522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.333522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.499538 (E_RNA) where: Base-Base interactions energy: -417.617 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.426 local terms energy: -145.457183 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -43.322 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: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -527.370543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.370543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.677229 (E_RNA) where: Base-Base interactions energy: -393.542 where: short stacking energy: -149.290 Base-Backbone interact. energy: -0.592 local terms energy: -135.544913 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -508.219365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.219365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.976706 (E_RNA) where: Base-Base interactions energy: -373.034 where: short stacking energy: -134.854 Base-Backbone interact. energy: 0.378 local terms energy: -137.320999 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -38.962 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: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -467.131377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.131377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.309102 (E_RNA) where: Base-Base interactions energy: -349.260 where: short stacking energy: -133.799 Base-Backbone interact. energy: -0.854 local terms energy: -119.194444 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -434.406341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.406341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.221720 (E_RNA) where: Base-Base interactions energy: -326.251 where: short stacking energy: -123.957 Base-Backbone interact. energy: -2.861 local terms energy: -112.966624 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -436.414476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.414476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.164121 (E_RNA) where: Base-Base interactions energy: -335.069 where: short stacking energy: -117.012 Base-Backbone interact. energy: 2.473 local terms energy: -123.568357 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 19.750 (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: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -618.056654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.056654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.190780 (E_RNA) where: Base-Base interactions energy: -449.857 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.003 local terms energy: -168.331640 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -596.576541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.576541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.788233 (E_RNA) where: Base-Base interactions energy: -434.506 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.005 local terms energy: -162.277280 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -604.021403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.021403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.347595 (E_RNA) where: Base-Base interactions energy: -436.598 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.001 local terms energy: -167.749136 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -572.579162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.579162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.811202 (E_RNA) where: Base-Base interactions energy: -413.095 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.244 local terms energy: -159.471642 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -556.607721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.607721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.885212 (E_RNA) where: Base-Base interactions energy: -416.682 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.277 local terms energy: -139.926226 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -45.840 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: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -519.553406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.553406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.329272 (E_RNA) where: Base-Base interactions energy: -381.160 where: short stacking energy: -139.638 Base-Backbone interact. energy: 1.182 local terms energy: -142.351784 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -512.444822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.444822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.008781 (E_RNA) where: Base-Base interactions energy: -378.049 where: short stacking energy: -136.917 Base-Backbone interact. energy: -0.955 local terms energy: -138.323918 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -475.415035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.415035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.879146 (E_RNA) where: Base-Base interactions energy: -348.700 where: short stacking energy: -128.116 Base-Backbone interact. energy: -1.064 local terms energy: -131.115304 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 5.464 (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: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -466.825654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.825654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.539933 (E_RNA) where: Base-Base interactions energy: -355.224 where: short stacking energy: -134.611 Base-Backbone interact. energy: -0.717 local terms energy: -119.598329 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 8.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -395.839574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.839574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.033419 (E_RNA) where: Base-Base interactions energy: -310.244 where: short stacking energy: -115.422 Base-Backbone interact. energy: -1.858 local terms energy: -103.930712 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 20.194 (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: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -615.970365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.970365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.128188 (E_RNA) where: Base-Base interactions energy: -449.759 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.517 local terms energy: -165.880010 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -599.476456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.476456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.648743 (E_RNA) where: Base-Base interactions energy: -432.448 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.005 local terms energy: -167.196269 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -599.878132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.878132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.081137 (E_RNA) where: Base-Base interactions energy: -441.024 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.041 local terms energy: -159.016007 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -49.061 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: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -577.199327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.199327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.339833 (E_RNA) where: Base-Base interactions energy: -430.183 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.010 local terms energy: -147.147490 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.203 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: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -571.625619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.625619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.693153 (E_RNA) where: Base-Base interactions energy: -417.427 where: short stacking energy: -155.443 Base-Backbone interact. energy: -0.554 local terms energy: -153.711713 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -46.643 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: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -519.623194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.623194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.869569 (E_RNA) where: Base-Base interactions energy: -389.644 where: short stacking energy: -146.163 Base-Backbone interact. energy: 0.963 local terms energy: -132.188572 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -525.609051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.609051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.030118 (E_RNA) where: Base-Base interactions energy: -389.968 where: short stacking energy: -143.122 Base-Backbone interact. energy: -1.003 local terms energy: -137.059526 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -480.326231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.326231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.313009 (E_RNA) where: Base-Base interactions energy: -351.329 where: short stacking energy: -133.745 Base-Backbone interact. energy: -1.181 local terms energy: -133.535161 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -457.272626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.272626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.528558 (E_RNA) where: Base-Base interactions energy: -343.053 where: short stacking energy: -127.344 Base-Backbone interact. energy: -1.029 local terms energy: -118.446739 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -421.850450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.850450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.554164 (E_RNA) where: Base-Base interactions energy: -317.147 where: short stacking energy: -122.437 Base-Backbone interact. energy: 0.052 local terms energy: -122.595761 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 17.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -616.447572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.447572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.484148 (E_RNA) where: Base-Base interactions energy: -441.906 where: short stacking energy: -171.529 Base-Backbone interact. energy: -0.001 local terms energy: -174.576718 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -52.046 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: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -607.926008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.926008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.083851 (E_RNA) where: Base-Base interactions energy: -448.826 where: short stacking energy: -177.018 Base-Backbone interact. energy: -0.575 local terms energy: -158.682994 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -593.779044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.779044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.973164 (E_RNA) where: Base-Base interactions energy: -448.542 where: short stacking energy: -173.528 Base-Backbone interact. energy: -0.304 local terms energy: -145.126790 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -577.193865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.193865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.313470 (E_RNA) where: Base-Base interactions energy: -427.372 where: short stacking energy: -158.746 Base-Backbone interact. energy: -0.969 local terms energy: -148.972736 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -45.598 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: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -566.647291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.647291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.992781 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -166.983 Base-Backbone interact. energy: -0.002 local terms energy: -142.731183 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -530.661260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.661260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.515543 (E_RNA) where: Base-Base interactions energy: -393.451 where: short stacking energy: -146.179 Base-Backbone interact. energy: -1.946 local terms energy: -137.849985 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -504.497033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.497033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.430932 (E_RNA) where: Base-Base interactions energy: -373.942 where: short stacking energy: -134.199 Base-Backbone interact. energy: -0.522 local terms energy: -132.966729 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -481.586609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.586609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.900214 (E_RNA) where: Base-Base interactions energy: -360.071 where: short stacking energy: -133.392 Base-Backbone interact. energy: 0.477 local terms energy: -127.370817 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -466.501595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.501595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.077609 (E_RNA) where: Base-Base interactions energy: -357.354 where: short stacking energy: -137.320 Base-Backbone interact. energy: -0.653 local terms energy: -117.071065 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 8.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -448.488817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.488817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.363687 (E_RNA) where: Base-Base interactions energy: -339.639 where: short stacking energy: -136.110 Base-Backbone interact. energy: 0.372 local terms energy: -129.466081 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 19.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -612.397199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.397199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.520009 (E_RNA) where: Base-Base interactions energy: -442.971 where: short stacking energy: -173.944 Base-Backbone interact. energy: -0.002 local terms energy: -169.547013 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -53.157 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: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -605.351403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.351403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.541508 (E_RNA) where: Base-Base interactions energy: -442.567 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.001 local terms energy: -162.974103 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -599.124702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.124702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.535242 (E_RNA) where: Base-Base interactions energy: -437.241 where: short stacking energy: -177.472 Base-Backbone interact. energy: -0.142 local terms energy: -162.151560 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -571.760515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.760515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.978001 (E_RNA) where: Base-Base interactions energy: -416.818 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.251 local terms energy: -154.908980 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -566.308733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.308733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.451529 (E_RNA) where: Base-Base interactions energy: -419.729 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.546 local terms energy: -146.176981 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -522.733368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.733368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.411135 (E_RNA) where: Base-Base interactions energy: -381.403 where: short stacking energy: -142.512 Base-Backbone interact. energy: 1.378 local terms energy: -147.386161 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 4.678 (S_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: 44 Temperature: 1.200000 Total energy: -513.992243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.992243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.758258 (E_RNA) where: Base-Base interactions energy: -382.297 where: short stacking energy: -145.243 Base-Backbone interact. energy: 2.717 local terms energy: -136.179105 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -513.423756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.423756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.931329 (E_RNA) where: Base-Base interactions energy: -386.766 where: short stacking energy: -144.278 Base-Backbone interact. energy: -1.066 local terms energy: -132.020841 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -449.658659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.658659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.224205 (E_RNA) where: Base-Base interactions energy: -353.034 where: short stacking energy: -128.144 Base-Backbone interact. energy: 1.528 local terms energy: -117.172677 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 18.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -463.219828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.219828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.289871 (E_RNA) where: Base-Base interactions energy: -358.970 where: short stacking energy: -138.758 Base-Backbone interact. energy: -0.176 local terms energy: -112.143843 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 8.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -614.008970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.008970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.449074 (E_RNA) where: Base-Base interactions energy: -445.507 where: short stacking energy: -176.320 Base-Backbone interact. energy: -0.003 local terms energy: -168.938466 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -51.966 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: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -592.103536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.103536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.151425 (E_RNA) where: Base-Base interactions energy: -435.444 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.281 local terms energy: -156.426514 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -48.259 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: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -602.242669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.242669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.471267 (E_RNA) where: Base-Base interactions energy: -434.086 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.001 local terms energy: -168.520018 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -588.020145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.020145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.415027 (E_RNA) where: Base-Base interactions energy: -435.188 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.004 local terms energy: -153.223191 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -565.691431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.691431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.849048 (E_RNA) where: Base-Base interactions energy: -423.277 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.880 local terms energy: -141.692838 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -525.365826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.365826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.149172 (E_RNA) where: Base-Base interactions energy: -392.734 where: short stacking energy: -145.854 Base-Backbone interact. energy: -0.691 local terms energy: -133.655149 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.783 (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: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -500.077528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.077528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.040486 (E_RNA) where: Base-Base interactions energy: -380.280 where: short stacking energy: -139.046 Base-Backbone interact. energy: -0.338 local terms energy: -121.423065 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -471.329103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.329103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.556494 (E_RNA) where: Base-Base interactions energy: -366.019 where: short stacking energy: -138.776 Base-Backbone interact. energy: -0.923 local terms energy: -126.871366 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 21.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -489.857042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.857042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.483088 (E_RNA) where: Base-Base interactions energy: -370.706 where: short stacking energy: -148.742 Base-Backbone interact. energy: -1.332 local terms energy: -121.138880 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -465.381301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.381301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.777266 (E_RNA) where: Base-Base interactions energy: -353.461 where: short stacking energy: -129.844 Base-Backbone interact. energy: -0.243 local terms energy: -114.074133 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -620.140017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.140017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.166452 (E_RNA) where: Base-Base interactions energy: -444.676 where: short stacking energy: -175.102 Base-Backbone interact. energy: -0.005 local terms energy: -175.485870 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -51.661 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: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -591.517454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.517454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.892246 (E_RNA) where: Base-Base interactions energy: -427.241 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.280 local terms energy: -164.443847 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -594.260301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.260301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.477641 (E_RNA) where: Base-Base interactions energy: -432.319 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.013 local terms energy: -162.145630 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -587.797358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.797358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.103740 (E_RNA) where: Base-Base interactions energy: -434.653 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.002 local terms energy: -153.447859 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -525.403812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.403812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.175184 (E_RNA) where: Base-Base interactions energy: -393.709 where: short stacking energy: -143.336 Base-Backbone interact. energy: -0.392 local terms energy: -134.849252 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.775 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -564.155326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.155326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.811329 (E_RNA) where: Base-Base interactions energy: -415.380 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.723 local terms energy: -148.708606 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -44.172 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: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -508.311872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.311872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.277369 (E_RNA) where: Base-Base interactions energy: -382.392 where: short stacking energy: -145.344 Base-Backbone interact. energy: 0.331 local terms energy: -128.216621 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -467.084980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.084980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.431184 (E_RNA) where: Base-Base interactions energy: -356.880 where: short stacking energy: -136.774 Base-Backbone interact. energy: 1.322 local terms energy: -129.872798 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 18.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -495.625082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.625082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.486513 (E_RNA) where: Base-Base interactions energy: -372.612 where: short stacking energy: -139.186 Base-Backbone interact. energy: -0.970 local terms energy: -124.905148 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -459.637845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.637845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.916805 (E_RNA) where: Base-Base interactions energy: -330.811 where: short stacking energy: -124.585 Base-Backbone interact. energy: -0.307 local terms energy: -131.798374 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 3.279 (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: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -613.137061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.137061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.218759 (E_RNA) where: Base-Base interactions energy: -447.786 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.002 local terms energy: -165.430392 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -608.757871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.757871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.095908 (E_RNA) where: Base-Base interactions energy: -443.521 where: short stacking energy: -174.997 Base-Backbone interact. energy: -0.212 local terms energy: -165.362878 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -52.220 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: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -600.535562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.535562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.863218 (E_RNA) where: Base-Base interactions energy: -438.848 where: short stacking energy: -168.986 Base-Backbone interact. energy: -0.002 local terms energy: -162.013012 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -49.864 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: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -601.584584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.584584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.687617 (E_RNA) where: Base-Base interactions energy: -433.028 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.000 local terms energy: -168.659297 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -50.221 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: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -530.823181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.823181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.431584 (E_RNA) where: Base-Base interactions energy: -406.749 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.514 local terms energy: -129.284514 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -568.391799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.391799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.609884 (E_RNA) where: Base-Base interactions energy: -424.935 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.184 local terms energy: -143.490951 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -43.893 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: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -494.647555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.647555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.154877 (E_RNA) where: Base-Base interactions energy: -370.675 where: short stacking energy: -140.186 Base-Backbone interact. energy: 5.744 local terms energy: -132.223529 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 2.507 (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: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -501.888317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.888317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.369049 (E_RNA) where: Base-Base interactions energy: -379.852 where: short stacking energy: -136.880 Base-Backbone interact. energy: 0.454 local terms energy: -129.036684 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -473.696930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.696930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.349261 (E_RNA) where: Base-Base interactions energy: -363.135 where: short stacking energy: -136.669 Base-Backbone interact. energy: -0.167 local terms energy: -133.231064 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 21.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -447.181558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.181558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.578118 (E_RNA) where: Base-Base interactions energy: -326.753 where: short stacking energy: -125.676 Base-Backbone interact. energy: 0.170 local terms energy: -125.994932 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -611.807214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.807214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.088750 (E_RNA) where: Base-Base interactions energy: -446.198 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.001 local terms energy: -165.889980 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -604.053035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.053035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.253755 (E_RNA) where: Base-Base interactions energy: -441.164 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.001 local terms energy: -163.088981 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -607.157861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.157861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.382076 (E_RNA) where: Base-Base interactions energy: -442.314 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.000 local terms energy: -165.068109 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -588.448004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.448004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.500415 (E_RNA) where: Base-Base interactions energy: -426.576 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.052 local terms energy: -161.872668 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -49.854 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: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -568.044550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.044550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.299280 (E_RNA) where: Base-Base interactions energy: -422.231 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.503 local terms energy: -145.565522 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -44.298 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: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -526.760442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.760442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.529650 (E_RNA) where: Base-Base interactions energy: -390.478 where: short stacking energy: -139.077 Base-Backbone interact. energy: -0.629 local terms energy: -136.745685 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -498.620112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.620112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.044952 (E_RNA) where: Base-Base interactions energy: -374.196 where: short stacking energy: -137.028 Base-Backbone interact. energy: -0.527 local terms energy: -125.321502 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -506.147097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.147097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.254190 (E_RNA) where: Base-Base interactions energy: -363.557 where: short stacking energy: -126.844 Base-Backbone interact. energy: -2.063 local terms energy: -143.634073 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -445.523318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.523318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.573488 (E_RNA) where: Base-Base interactions energy: -324.936 where: short stacking energy: -115.624 Base-Backbone interact. energy: -0.512 local terms energy: -128.125493 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 8.050 (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: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -452.579014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.579014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.888398 (E_RNA) where: Base-Base interactions energy: -337.425 where: short stacking energy: -125.232 Base-Backbone interact. energy: 4.662 local terms energy: -139.278831 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 19.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -607.161909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.161909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.280902 (E_RNA) where: Base-Base interactions energy: -450.382 where: short stacking energy: -171.427 Base-Backbone interact. energy: -0.001 local terms energy: -156.898665 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -607.356540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.356540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.485743 (E_RNA) where: Base-Base interactions energy: -444.924 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.001 local terms energy: -162.561297 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -590.391508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.391508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.641581 (E_RNA) where: Base-Base interactions energy: -441.686 where: short stacking energy: -173.898 Base-Backbone interact. energy: -0.002 local terms energy: -148.953412 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -569.766811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.766811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.869517 (E_RNA) where: Base-Base interactions energy: -424.171 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.212 local terms energy: -145.950860 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -586.945297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.945297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.152809 (E_RNA) where: Base-Base interactions energy: -435.514 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.211 local terms energy: -151.427375 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -512.113048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.113048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.449519 (E_RNA) where: Base-Base interactions energy: -385.464 where: short stacking energy: -141.796 Base-Backbone interact. energy: -1.234 local terms energy: -127.751141 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 2.336 (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: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -523.785003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.785003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.512121 (E_RNA) where: Base-Base interactions energy: -385.186 where: short stacking energy: -145.465 Base-Backbone interact. energy: -0.890 local terms energy: -139.335898 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -500.247243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.247243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.191552 (E_RNA) where: Base-Base interactions energy: -357.801 where: short stacking energy: -131.716 Base-Backbone interact. energy: -0.140 local terms energy: -149.249964 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 6.944 (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: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -446.213203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.213203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.953117 (E_RNA) where: Base-Base interactions energy: -338.069 where: short stacking energy: -131.894 Base-Backbone interact. energy: -0.199 local terms energy: -117.685403 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 9.740 (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: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -443.386779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.386779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.587582 (E_RNA) where: Base-Base interactions energy: -334.744 where: short stacking energy: -126.141 Base-Backbone interact. energy: -0.623 local terms energy: -127.221039 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 19.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -616.099134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.099134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.183202 (E_RNA) where: Base-Base interactions energy: -443.447 where: short stacking energy: -170.478 Base-Backbone interact. energy: -0.000 local terms energy: -172.736341 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -52.164 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: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -609.793261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.793261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.982180 (E_RNA) where: Base-Base interactions energy: -447.639 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.043 local terms energy: -162.300074 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -50.196 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: 50 Temperature: 1.000000 Total energy: -579.511318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.511318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.749091 (E_RNA) where: Base-Base interactions energy: -421.574 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.467 local terms energy: -157.708767 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -44.877 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: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -589.854130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.854130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.398720 (E_RNA) where: Base-Base interactions energy: -431.218 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.004 local terms energy: -159.176451 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -577.651413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.651413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.994199 (E_RNA) where: Base-Base interactions energy: -421.161 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.241 local terms energy: -156.592260 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -522.281549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.281549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.627632 (E_RNA) where: Base-Base interactions energy: -393.746 where: short stacking energy: -145.451 Base-Backbone interact. energy: -0.800 local terms energy: -131.418306 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -505.579485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.579485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.006594 (E_RNA) where: Base-Base interactions energy: -377.717 where: short stacking energy: -139.006 Base-Backbone interact. energy: -0.091 local terms energy: -129.198373 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -39.306 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: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -538.868646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.868646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.115212 (E_RNA) where: Base-Base interactions energy: -405.867 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.400 local terms energy: -133.848153 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -457.647865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.647865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.073541 (E_RNA) where: Base-Base interactions energy: -337.326 where: short stacking energy: -126.541 Base-Backbone interact. energy: -0.397 local terms energy: -123.350677 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -444.533601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.533601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.642304 (E_RNA) where: Base-Base interactions energy: -334.133 where: short stacking energy: -127.610 Base-Backbone interact. energy: -0.546 local terms energy: -132.964173 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 23.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -609.911138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.911138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.023341 (E_RNA) where: Base-Base interactions energy: -445.798 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.001 local terms energy: -164.224975 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -576.468046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.468046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.766914 (E_RNA) where: Base-Base interactions energy: -419.511 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.287 local terms energy: -156.968749 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -599.108652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.108652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.320515 (E_RNA) where: Base-Base interactions energy: -443.815 where: short stacking energy: -172.331 Base-Backbone interact. energy: -0.161 local terms energy: -156.873860 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -594.919217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.919217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.065277 (E_RNA) where: Base-Base interactions energy: -441.303 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.042 local terms energy: -153.720421 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -49.820 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: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -584.939723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.939723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.130151 (E_RNA) where: Base-Base interactions energy: -433.492 where: short stacking energy: -167.152 Base-Backbone interact. energy: 1.627 local terms energy: -153.265234 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -512.261562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.261562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.479343 (E_RNA) where: Base-Base interactions energy: -374.290 where: short stacking energy: -137.493 Base-Backbone interact. energy: -0.121 local terms energy: -139.067959 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -526.842369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.842369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.161384 (E_RNA) where: Base-Base interactions energy: -394.092 where: short stacking energy: -145.062 Base-Backbone interact. energy: -0.739 local terms energy: -132.407311 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -465.960421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.960421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.543404 (E_RNA) where: Base-Base interactions energy: -350.855 where: short stacking energy: -129.023 Base-Backbone interact. energy: -0.248 local terms energy: -118.440485 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -529.311479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.311479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.199942 (E_RNA) where: Base-Base interactions energy: -386.177 where: short stacking energy: -144.086 Base-Backbone interact. energy: 0.746 local terms energy: -147.290734 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -451.775387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.775387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.066691 (E_RNA) where: Base-Base interactions energy: -353.784 where: short stacking energy: -134.802 Base-Backbone interact. energy: 4.689 local terms energy: -128.970909 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 26.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -605.954033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.954033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.145197 (E_RNA) where: Base-Base interactions energy: -439.624 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.000 local terms energy: -169.816948 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -588.591615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.591615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.943444 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.250 local terms energy: -162.859323 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -592.393248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.393248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.667037 (E_RNA) where: Base-Base interactions energy: -440.113 where: short stacking energy: -170.532 Base-Backbone interact. energy: 1.261 local terms energy: -154.316932 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -596.594080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.594080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.814973 (E_RNA) where: Base-Base interactions energy: -436.665 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.045 local terms energy: -160.104273 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -51.487 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: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -588.022923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.022923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.083138 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.002 local terms energy: -153.225216 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -51.109 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: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -507.580241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.580241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.210190 (E_RNA) where: Base-Base interactions energy: -367.045 where: short stacking energy: -137.617 Base-Backbone interact. energy: 2.566 local terms energy: -146.730816 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -533.547639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.547639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.909570 (E_RNA) where: Base-Base interactions energy: -404.039 where: short stacking energy: -146.256 Base-Backbone interact. energy: -0.869 local terms energy: -129.123328 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -474.175561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.175561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.779778 (E_RNA) where: Base-Base interactions energy: -350.631 where: short stacking energy: -134.180 Base-Backbone interact. energy: -0.268 local terms energy: -130.880767 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -503.966627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.966627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.931638 (E_RNA) where: Base-Base interactions energy: -379.513 where: short stacking energy: -145.329 Base-Backbone interact. energy: -0.778 local terms energy: -125.545529 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -458.692869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.692869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.759795 (E_RNA) where: Base-Base interactions energy: -340.995 where: short stacking energy: -127.715 Base-Backbone interact. energy: -0.536 local terms energy: -136.229243 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 19.067 (S_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: 53 Temperature: 0.900000 Total energy: -608.450819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.450819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.667724 (E_RNA) where: Base-Base interactions energy: -446.440 where: short stacking energy: -173.581 Base-Backbone interact. energy: -0.001 local terms energy: -163.121808 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -602.723461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.723461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.860372 (E_RNA) where: Base-Base interactions energy: -448.002 where: short stacking energy: -175.935 Base-Backbone interact. energy: -0.042 local terms energy: -154.816768 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -574.340379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.340379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.532607 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.575 local terms energy: -147.488882 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -591.925879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.925879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.237562 (E_RNA) where: Base-Base interactions energy: -429.035 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.003 local terms energy: -163.199504 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -51.133 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: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -593.458194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.458194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.848062 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -168.782 Base-Backbone interact. energy: -0.593 local terms energy: -163.150387 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -557.077320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.077320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.224230 (E_RNA) where: Base-Base interactions energy: -412.277 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.743 local terms energy: -144.320728 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -509.715228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.715228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.362344 (E_RNA) where: Base-Base interactions energy: -373.919 where: short stacking energy: -140.526 Base-Backbone interact. energy: -0.231 local terms energy: -140.211792 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -527.042122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.042122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.226921 (E_RNA) where: Base-Base interactions energy: -392.423 where: short stacking energy: -144.619 Base-Backbone interact. energy: 0.101 local terms energy: -135.905510 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -450.958625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.958625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.940864 (E_RNA) where: Base-Base interactions energy: -339.147 where: short stacking energy: -128.621 Base-Backbone interact. energy: 0.088 local terms energy: -118.881894 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -4.326 tors. eta vs tors. theta energy: -39.065 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: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -447.534881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.534881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.052726 (E_RNA) where: Base-Base interactions energy: -332.843 where: short stacking energy: -123.804 Base-Backbone interact. energy: 1.676 local terms energy: -135.886228 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 19.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -612.581900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.581900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.875426 (E_RNA) where: Base-Base interactions energy: -441.528 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.003 local terms energy: -171.344557 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -606.008231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.008231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.172396 (E_RNA) where: Base-Base interactions energy: -448.669 where: short stacking energy: -177.039 Base-Backbone interact. energy: -0.002 local terms energy: -159.890531 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -594.884491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.884491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.325146 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.074 local terms energy: -166.396051 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -580.083536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.083536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.500706 (E_RNA) where: Base-Base interactions energy: -440.178 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.254 local terms energy: -140.068818 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -558.846321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.846321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.020859 (E_RNA) where: Base-Base interactions energy: -411.193 where: short stacking energy: -152.472 Base-Backbone interact. energy: -0.653 local terms energy: -147.174603 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -579.091849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.091849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.661954 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.005 local terms energy: -160.462314 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -536.373142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.373142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.498016 (E_RNA) where: Base-Base interactions energy: -398.883 where: short stacking energy: -149.649 Base-Backbone interact. energy: 0.282 local terms energy: -138.896527 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -45.521 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: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -511.648737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.648737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.737339 (E_RNA) where: Base-Base interactions energy: -390.440 where: short stacking energy: -144.924 Base-Backbone interact. energy: 1.175 local terms energy: -122.473061 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -37.412 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: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -465.077706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.077706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.106605 (E_RNA) where: Base-Base interactions energy: -357.207 where: short stacking energy: -142.797 Base-Backbone interact. energy: -0.001 local terms energy: -126.898834 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 19.029 (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: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -445.118613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.118613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.706134 (E_RNA) where: Base-Base interactions energy: -344.206 where: short stacking energy: -140.423 Base-Backbone interact. energy: -0.482 local terms energy: -108.018456 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 7.588 (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: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -604.341077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.341077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.595680 (E_RNA) where: Base-Base interactions energy: -439.869 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.005 local terms energy: -164.721848 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -51.227 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: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -597.646932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.646932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.900801 (E_RNA) where: Base-Base interactions energy: -439.285 where: short stacking energy: -170.811 Base-Backbone interact. energy: -0.001 local terms energy: -158.614381 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -599.407322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.407322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.647913 (E_RNA) where: Base-Base interactions energy: -440.970 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.000 local terms energy: -163.555960 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.879 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -575.169999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.169999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.253216 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -154.310 Base-Backbone interact. energy: -0.261 local terms energy: -153.885533 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -46.516 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: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -571.206440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.206440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.512620 (E_RNA) where: Base-Base interactions energy: -423.604 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.575 local terms energy: -147.333399 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -41.911 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: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -578.401014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.401014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.990139 (E_RNA) where: Base-Base interactions energy: -423.575 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.008 local terms energy: -155.407699 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -543.168482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.168482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.503178 (E_RNA) where: Base-Base interactions energy: -410.802 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.454 local terms energy: -132.247783 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -502.853279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.853279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.418321 (E_RNA) where: Base-Base interactions energy: -380.115 where: short stacking energy: -138.932 Base-Backbone interact. energy: -0.192 local terms energy: -123.111274 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -35.878 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: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -463.026267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.026267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.444108 (E_RNA) where: Base-Base interactions energy: -350.538 where: short stacking energy: -136.230 Base-Backbone interact. energy: 0.271 local terms energy: -133.176309 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 20.418 (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: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -438.122544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.122544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.624520 (E_RNA) where: Base-Base interactions energy: -330.447 where: short stacking energy: -113.078 Base-Backbone interact. energy: 0.339 local terms energy: -114.516368 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -602.964707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.964707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.312754 (E_RNA) where: Base-Base interactions energy: -439.422 where: short stacking energy: -172.023 Base-Backbone interact. energy: -0.001 local terms energy: -163.889549 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -604.684268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.684268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.965036 (E_RNA) where: Base-Base interactions energy: -442.400 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.002 local terms energy: -162.563624 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -589.127144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.127144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.404091 (E_RNA) where: Base-Base interactions energy: -426.604 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.092 local terms energy: -162.707608 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -593.144666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.144666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.420708 (E_RNA) where: Base-Base interactions energy: -436.615 where: short stacking energy: -174.743 Base-Backbone interact. energy: -0.002 local terms energy: -160.480533 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.676 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -588.137093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.137093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.667582 (E_RNA) where: Base-Base interactions energy: -436.119 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.001 local terms energy: -152.547466 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -559.625902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.625902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.218933 (E_RNA) where: Base-Base interactions energy: -407.992 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.829 local terms energy: -151.397666 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -42.699 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: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -534.775874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.775874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.364910 (E_RNA) where: Base-Base interactions energy: -401.804 where: short stacking energy: -147.625 Base-Backbone interact. energy: -0.283 local terms energy: -133.277252 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -518.293547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.293547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.641124 (E_RNA) where: Base-Base interactions energy: -388.598 where: short stacking energy: -139.866 Base-Backbone interact. energy: -0.368 local terms energy: -129.675526 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -39.985 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: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -447.526773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.526773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.724019 (E_RNA) where: Base-Base interactions energy: -337.140 where: short stacking energy: -124.650 Base-Backbone interact. energy: 0.869 local terms energy: -115.453031 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -453.414928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.414928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.255797 (E_RNA) where: Base-Base interactions energy: -366.710 where: short stacking energy: -145.638 Base-Backbone interact. energy: -0.087 local terms energy: -107.457892 where: bonds (distance) C4'-P energy: -11.285 bonds (distance) P-C4' energy: -7.178 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 20.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -609.595564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.595564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.059767 (E_RNA) where: Base-Base interactions energy: -444.097 where: short stacking energy: -172.417 Base-Backbone interact. energy: -0.594 local terms energy: -165.368669 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -51.849 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: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -580.158495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.158495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.478926 (E_RNA) where: Base-Base interactions energy: -429.291 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.306 local terms energy: -150.881456 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -47.006 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: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -598.633289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.633289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.920466 (E_RNA) where: Base-Base interactions energy: -442.147 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.001 local terms energy: -161.025804 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -588.720946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.720946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.789927 (E_RNA) where: Base-Base interactions energy: -433.707 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.003 local terms energy: -156.326861 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -586.362831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.362831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.505880 (E_RNA) where: Base-Base interactions energy: -432.129 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.001 local terms energy: -154.375436 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -49.187 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: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -562.375865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.375865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.625475 (E_RNA) where: Base-Base interactions energy: -414.678 where: short stacking energy: -156.425 Base-Backbone interact. energy: -0.581 local terms energy: -147.366630 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -45.946 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: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -556.956741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.956741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.250634 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.282 local terms energy: -136.887998 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -515.601487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.601487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.990872 (E_RNA) where: Base-Base interactions energy: -384.446 where: short stacking energy: -138.224 Base-Backbone interact. energy: -1.193 local terms energy: -130.351417 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -459.955304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.955304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.120365 (E_RNA) where: Base-Base interactions energy: -328.499 where: short stacking energy: -118.826 Base-Backbone interact. energy: -0.756 local terms energy: -133.864433 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -448.533938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.533938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.788698 (E_RNA) where: Base-Base interactions energy: -347.693 where: short stacking energy: -137.434 Base-Backbone interact. energy: 0.272 local terms energy: -122.334275 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 20.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -603.470228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.470228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.650186 (E_RNA) where: Base-Base interactions energy: -434.137 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.000 local terms energy: -169.513346 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -582.305643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.305643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.651026 (E_RNA) where: Base-Base interactions energy: -423.876 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.217 local terms energy: -158.557804 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -602.921360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.921360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.988411 (E_RNA) where: Base-Base interactions energy: -427.537 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.003 local terms energy: -176.710743 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -586.069236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.069236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.559595 (E_RNA) where: Base-Base interactions energy: -437.587 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.002 local terms energy: -153.154611 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -585.483707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.483707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.878893 (E_RNA) where: Base-Base interactions energy: -432.015 where: short stacking energy: -165.183 Base-Backbone interact. energy: -0.001 local terms energy: -153.862760 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -554.838519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.838519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.312980 (E_RNA) where: Base-Base interactions energy: -414.725 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.552 local terms energy: -140.035484 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -45.643 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: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -521.211047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.211047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.487852 (E_RNA) where: Base-Base interactions energy: -387.906 where: short stacking energy: -143.630 Base-Backbone interact. energy: 1.870 local terms energy: -139.451689 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 4.277 (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: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -549.887592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.887592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.435463 (E_RNA) where: Base-Base interactions energy: -400.502 where: short stacking energy: -155.741 Base-Backbone interact. energy: -0.283 local terms energy: -149.651286 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -43.032 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: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -449.567228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.567228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.319766 (E_RNA) where: Base-Base interactions energy: -336.965 where: short stacking energy: -121.142 Base-Backbone interact. energy: -1.009 local terms energy: -132.519632 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 20.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -432.862474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.862474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.015108 (E_RNA) where: Base-Base interactions energy: -319.274 where: short stacking energy: -117.013 Base-Backbone interact. energy: -0.830 local terms energy: -122.910698 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 10.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -604.994307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.994307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.213817 (E_RNA) where: Base-Base interactions energy: -447.648 where: short stacking energy: -172.778 Base-Backbone interact. energy: -0.001 local terms energy: -157.565090 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -48.283 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: 59 Temperature: 0.950000 Total energy: -580.244513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.244513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.444153 (E_RNA) where: Base-Base interactions energy: -427.963 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.095 local terms energy: -152.386677 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -45.825 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: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -598.713936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.713936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.853271 (E_RNA) where: Base-Base interactions energy: -434.544 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.005 local terms energy: -164.304177 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -52.099 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -587.839163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.839163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.301917 (E_RNA) where: Base-Base interactions energy: -433.471 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.055 local terms energy: -154.776010 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -578.085958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.085958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.380997 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.175 local terms energy: -151.639881 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -555.562330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.562330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.870049 (E_RNA) where: Base-Base interactions energy: -409.914 where: short stacking energy: -154.239 Base-Backbone interact. energy: -1.021 local terms energy: -146.064692 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -522.567366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.567366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.068296 (E_RNA) where: Base-Base interactions energy: -395.866 where: short stacking energy: -147.679 Base-Backbone interact. energy: 0.147 local terms energy: -127.349254 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -540.560207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.560207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.703498 (E_RNA) where: Base-Base interactions energy: -404.344 where: short stacking energy: -150.203 Base-Backbone interact. energy: -0.342 local terms energy: -136.017774 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -446.162945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.162945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.010918 (E_RNA) where: Base-Base interactions energy: -339.451 where: short stacking energy: -131.451 Base-Backbone interact. energy: -0.371 local terms energy: -127.188951 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 20.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -443.716547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.716547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.115597 (E_RNA) where: Base-Base interactions energy: -343.224 where: short stacking energy: -118.356 Base-Backbone interact. energy: 2.293 local terms energy: -111.184481 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -34.490 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -601.955389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.955389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.132378 (E_RNA) where: Base-Base interactions energy: -448.631 where: short stacking energy: -174.192 Base-Backbone interact. energy: -0.001 local terms energy: -155.580248 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -583.162515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.162515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.622536 (E_RNA) where: Base-Base interactions energy: -434.852 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.009 local terms energy: -148.761537 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -593.195240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.195240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.610830 (E_RNA) where: Base-Base interactions energy: -436.398 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.002 local terms energy: -157.211166 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -50.701 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: 60 Temperature: 1.050000 Total energy: -594.006953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.006953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.455159 (E_RNA) where: Base-Base interactions energy: -435.084 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.001 local terms energy: -160.703456 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -554.185684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.185684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.553502 (E_RNA) where: Base-Base interactions energy: -407.608 where: short stacking energy: -158.336 Base-Backbone interact. energy: 0.267 local terms energy: -148.004197 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -576.397146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.397146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.064342 (E_RNA) where: Base-Base interactions energy: -422.958 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.002 local terms energy: -155.355198 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -547.387212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.387212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.248419 (E_RNA) where: Base-Base interactions energy: -406.598 where: short stacking energy: -148.246 Base-Backbone interact. energy: -0.599 local terms energy: -141.051470 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -520.873045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.873045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.514866 (E_RNA) where: Base-Base interactions energy: -392.825 where: short stacking energy: -146.289 Base-Backbone interact. energy: 2.211 local terms energy: -130.901137 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -449.870178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.870178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.494102 (E_RNA) where: Base-Base interactions energy: -321.918 where: short stacking energy: -113.232 Base-Backbone interact. energy: -0.545 local terms energy: -131.031187 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -31.137 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -445.491486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.491486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.043564 (E_RNA) where: Base-Base interactions energy: -341.605 where: short stacking energy: -129.954 Base-Backbone interact. energy: 1.021 local terms energy: -126.459237 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 21.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -601.634127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.634127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.838432 (E_RNA) where: Base-Base interactions energy: -447.748 where: short stacking energy: -172.735 Base-Backbone interact. energy: -0.001 local terms energy: -154.754147 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -607.061906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.061906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.236392 (E_RNA) where: Base-Base interactions energy: -437.446 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.001 local terms energy: -169.788794 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -49.966 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: 61 Temperature: 1.000000 Total energy: -578.393672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.393672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.977651 (E_RNA) where: Base-Base interactions energy: -429.669 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.156 local terms energy: -149.152964 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -42.084 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: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -586.808213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.808213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.945166 (E_RNA) where: Base-Base interactions energy: -438.042 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.002 local terms energy: -148.901711 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -561.669516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.669516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.184976 (E_RNA) where: Base-Base interactions energy: -414.411 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.179 local terms energy: -147.595095 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -43.783 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: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -562.008959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.008959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.633061 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.059 local terms energy: -148.012834 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -566.608554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.608554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.987054 (E_RNA) where: Base-Base interactions energy: -422.074 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.129 local terms energy: -146.916250 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -464.125664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.125664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.434930 (E_RNA) where: Base-Base interactions energy: -347.060 where: short stacking energy: -124.102 Base-Backbone interact. energy: -0.131 local terms energy: -123.244045 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -539.010572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.010572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.627424 (E_RNA) where: Base-Base interactions energy: -403.135 where: short stacking energy: -151.323 Base-Backbone interact. energy: 0.756 local terms energy: -137.248732 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -450.205237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.205237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.469487 (E_RNA) where: Base-Base interactions energy: -337.965 where: short stacking energy: -124.362 Base-Backbone interact. energy: 0.943 local terms energy: -132.447781 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 19.264 (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: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -615.872376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.872376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.143513 (E_RNA) where: Base-Base interactions energy: -446.909 where: short stacking energy: -174.378 Base-Backbone interact. energy: -0.001 local terms energy: -169.358992 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -604.718372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.718372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.940038 (E_RNA) where: Base-Base interactions energy: -439.323 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.001 local terms energy: -165.616302 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -577.964785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.964785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.286172 (E_RNA) where: Base-Base interactions energy: -426.977 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.005 local terms energy: -151.303768 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -587.737055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.737055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.023639 (E_RNA) where: Base-Base interactions energy: -440.974 where: short stacking energy: -175.462 Base-Backbone interact. energy: -0.001 local terms energy: -147.048558 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -553.066299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.066299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.363553 (E_RNA) where: Base-Base interactions energy: -408.196 where: short stacking energy: -149.552 Base-Backbone interact. energy: 0.236 local terms energy: -145.403960 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -560.550109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.550109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.979799 (E_RNA) where: Base-Base interactions energy: -420.753 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.683 local terms energy: -140.362802 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -490.178840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.178840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.639002 (E_RNA) where: Base-Base interactions energy: -362.773 where: short stacking energy: -132.417 Base-Backbone interact. energy: 0.236 local terms energy: -130.102457 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -550.729353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.729353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.847731 (E_RNA) where: Base-Base interactions energy: -409.201 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.296 local terms energy: -141.823361 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -526.235734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.235734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.648335 (E_RNA) where: Base-Base interactions energy: -384.437 where: short stacking energy: -140.174 Base-Backbone interact. energy: -0.607 local terms energy: -141.603599 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -437.980442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.980442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.546307 (E_RNA) where: Base-Base interactions energy: -335.822 where: short stacking energy: -116.370 Base-Backbone interact. energy: -0.259 local terms energy: -125.464934 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 23.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -609.570042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.570042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.787632 (E_RNA) where: Base-Base interactions energy: -444.532 where: short stacking energy: -175.879 Base-Backbone interact. energy: -0.000 local terms energy: -165.254881 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -606.727332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.727332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.023993 (E_RNA) where: Base-Base interactions energy: -445.033 where: short stacking energy: -172.367 Base-Backbone interact. energy: -0.001 local terms energy: -161.990357 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -50.168 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: 63 Temperature: 1.000000 Total energy: -578.836457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.836457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.091606 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.123 local terms energy: -155.196235 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -599.397867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.397867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.625399 (E_RNA) where: Base-Base interactions energy: -441.721 where: short stacking energy: -171.520 Base-Backbone interact. energy: -0.239 local terms energy: -157.665123 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -51.728 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: 63 Temperature: 1.100000 Total energy: -564.437993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.437993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.536489 (E_RNA) where: Base-Base interactions energy: -421.017 where: short stacking energy: -154.276 Base-Backbone interact. energy: 0.622 local terms energy: -144.141664 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -46.703 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: 63 Temperature: 1.150000 Total energy: -554.279216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.279216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.290257 (E_RNA) where: Base-Base interactions energy: -421.177 where: short stacking energy: -157.567 Base-Backbone interact. energy: 0.412 local terms energy: -133.524703 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -43.449 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: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -482.457060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.457060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.071264 (E_RNA) where: Base-Base interactions energy: -353.500 where: short stacking energy: -134.466 Base-Backbone interact. energy: -0.137 local terms energy: -131.434035 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -560.745426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.745426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.180055 (E_RNA) where: Base-Base interactions energy: -409.163 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.025 local terms energy: -151.992413 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -49.981 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: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -520.646770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.646770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.032668 (E_RNA) where: Base-Base interactions energy: -390.345 where: short stacking energy: -137.815 Base-Backbone interact. energy: -1.193 local terms energy: -129.494392 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -40.626 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: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -424.582148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.582148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.562031 (E_RNA) where: Base-Base interactions energy: -323.901 where: short stacking energy: -122.682 Base-Backbone interact. energy: -0.566 local terms energy: -122.094425 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 21.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -616.774480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.774480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.974294 (E_RNA) where: Base-Base interactions energy: -448.321 where: short stacking energy: -176.713 Base-Backbone interact. energy: -0.001 local terms energy: -168.652733 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -51.648 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: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -602.036260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.036260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.135858 (E_RNA) where: Base-Base interactions energy: -446.979 where: short stacking energy: -174.956 Base-Backbone interact. energy: -0.002 local terms energy: -155.155136 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -51.524 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: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -600.760656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.760656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.877711 (E_RNA) where: Base-Base interactions energy: -438.077 where: short stacking energy: -171.558 Base-Backbone interact. energy: -0.003 local terms energy: -163.285541 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -571.719246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.719246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.088004 (E_RNA) where: Base-Base interactions energy: -425.064 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.238 local terms energy: -146.785889 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -561.613805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.613805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.045664 (E_RNA) where: Base-Base interactions energy: -425.254 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.126 local terms energy: -136.665569 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -567.317861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.317861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.782387 (E_RNA) where: Base-Base interactions energy: -411.505 where: short stacking energy: -153.048 Base-Backbone interact. energy: -1.295 local terms energy: -154.982349 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -560.626965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.626965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.013117 (E_RNA) where: Base-Base interactions energy: -422.953 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.003 local terms energy: -139.490004 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -486.393820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.393820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.450350 (E_RNA) where: Base-Base interactions energy: -357.260 where: short stacking energy: -140.873 Base-Backbone interact. energy: 2.366 local terms energy: -135.557073 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -467.784107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.784107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.428823 (E_RNA) where: Base-Base interactions energy: -367.556 where: short stacking energy: -134.963 Base-Backbone interact. energy: 0.392 local terms energy: -108.265118 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 7.645 (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: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -435.738247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.738247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.212926 (E_RNA) where: Base-Base interactions energy: -343.103 where: short stacking energy: -131.626 Base-Backbone interact. energy: 0.245 local terms energy: -112.355338 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 19.475 (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: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -612.384605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.384605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.549166 (E_RNA) where: Base-Base interactions energy: -452.422 where: short stacking energy: -177.476 Base-Backbone interact. energy: -0.156 local terms energy: -159.971136 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -49.847 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: 65 Temperature: 0.950000 Total energy: -610.065136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.065136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.429166 (E_RNA) where: Base-Base interactions energy: -444.562 where: short stacking energy: -169.810 Base-Backbone interact. energy: -0.001 local terms energy: -165.865572 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -603.662084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.662084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.788571 (E_RNA) where: Base-Base interactions energy: -442.834 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.001 local terms energy: -160.953356 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.722 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: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -580.287932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.287932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.794093 (E_RNA) where: Base-Base interactions energy: -428.383 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.142 local terms energy: -152.268237 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -47.115 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: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -568.046570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.046570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.804949 (E_RNA) where: Base-Base interactions energy: -415.859 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.782 local terms energy: -152.164399 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -47.833 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: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -551.172283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.172283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.646464 (E_RNA) where: Base-Base interactions energy: -409.567 where: short stacking energy: -152.406 Base-Backbone interact. energy: -0.325 local terms energy: -141.753868 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -43.936 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: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -570.052699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.052699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.504978 (E_RNA) where: Base-Base interactions energy: -429.828 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.414 local terms energy: -140.263392 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -49.648 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: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -530.929487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.929487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.444932 (E_RNA) where: Base-Base interactions energy: -391.449 where: short stacking energy: -151.483 Base-Backbone interact. energy: -0.500 local terms energy: -139.496387 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -42.688 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: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -468.276455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.276455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.291410 (E_RNA) where: Base-Base interactions energy: -341.889 where: short stacking energy: -127.821 Base-Backbone interact. energy: -1.280 local terms energy: -128.122403 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -454.552568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.552568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.250007 (E_RNA) where: Base-Base interactions energy: -363.313 where: short stacking energy: -139.022 Base-Backbone interact. energy: 0.622 local terms energy: -114.558423 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 22.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -598.905054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.905054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.091303 (E_RNA) where: Base-Base interactions energy: -438.926 where: short stacking energy: -171.745 Base-Backbone interact. energy: -0.282 local terms energy: -159.883616 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -46.822 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: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -605.092398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.092398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.200941 (E_RNA) where: Base-Base interactions energy: -438.511 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.001 local terms energy: -168.258881 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -584.863621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.863621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.335261 (E_RNA) where: Base-Base interactions energy: -427.037 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.049 local terms energy: -158.249100 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -590.130800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.130800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.318565 (E_RNA) where: Base-Base interactions energy: -438.117 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.003 local terms energy: -152.198591 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -49.526 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: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -560.262604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.262604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.472773 (E_RNA) where: Base-Base interactions energy: -411.966 where: short stacking energy: -153.323 Base-Backbone interact. energy: -0.365 local terms energy: -148.142043 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -43.456 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: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -556.694429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.694429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.930786 (E_RNA) where: Base-Base interactions energy: -422.832 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.043 local terms energy: -134.145164 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -562.250656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.250656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.023882 (E_RNA) where: Base-Base interactions energy: -426.780 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.001 local terms energy: -137.074769 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -507.053520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.053520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.462472 (E_RNA) where: Base-Base interactions energy: -387.695 where: short stacking energy: -143.145 Base-Backbone interact. energy: 4.415 local terms energy: -124.182800 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -480.471455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.471455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.926594 (E_RNA) where: Base-Base interactions energy: -368.567 where: short stacking energy: -131.804 Base-Backbone interact. energy: 0.133 local terms energy: -133.492076 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 21.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -479.551616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.551616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.842575 (E_RNA) where: Base-Base interactions energy: -363.676 where: short stacking energy: -137.460 Base-Backbone interact. energy: 0.361 local terms energy: -118.527165 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -611.342098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.342098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.463012 (E_RNA) where: Base-Base interactions energy: -444.209 where: short stacking energy: -172.882 Base-Backbone interact. energy: -0.122 local terms energy: -167.132293 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -50.153 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: 67 Temperature: 0.950000 Total energy: -586.691006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.691006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.894372 (E_RNA) where: Base-Base interactions energy: -437.017 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.001 local terms energy: -149.876613 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -604.348216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.348216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.613512 (E_RNA) where: Base-Base interactions energy: -439.936 where: short stacking energy: -172.390 Base-Backbone interact. energy: -0.002 local terms energy: -164.675353 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -47.981 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: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -600.765935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.765935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.847774 (E_RNA) where: Base-Base interactions energy: -445.334 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.015 local terms energy: -155.499117 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -559.800468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.800468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.087482 (E_RNA) where: Base-Base interactions energy: -417.659 where: short stacking energy: -156.360 Base-Backbone interact. energy: -0.892 local terms energy: -141.901281 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -577.195114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.195114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.407598 (E_RNA) where: Base-Base interactions energy: -431.251 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.001 local terms energy: -147.197723 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -576.816394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.816394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.222413 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.010 local terms energy: -149.440192 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -472.914316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.914316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.485901 (E_RNA) where: Base-Base interactions energy: -362.713 where: short stacking energy: -132.805 Base-Backbone interact. energy: 0.305 local terms energy: -133.077664 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 22.572 (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: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -501.736463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.736463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.449542 (E_RNA) where: Base-Base interactions energy: -375.676 where: short stacking energy: -135.407 Base-Backbone interact. energy: 1.946 local terms energy: -128.719657 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -468.564008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.564008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.052535 (E_RNA) where: Base-Base interactions energy: -359.504 where: short stacking energy: -124.163 Base-Backbone interact. energy: -0.699 local terms energy: -109.849220 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -608.778161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.778161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.814976 (E_RNA) where: Base-Base interactions energy: -459.204 where: short stacking energy: -179.370 Base-Backbone interact. energy: -0.000 local terms energy: -149.611144 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -49.255 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: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -600.712065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.712065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.765165 (E_RNA) where: Base-Base interactions energy: -440.534 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.125 local terms energy: -160.106135 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -598.760332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.760332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.015917 (E_RNA) where: Base-Base interactions energy: -443.389 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.043 local terms energy: -155.583698 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -45.996 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: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -588.214102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.214102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.599262 (E_RNA) where: Base-Base interactions energy: -435.306 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.003 local terms energy: -153.291027 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -578.514495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.514495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.844413 (E_RNA) where: Base-Base interactions energy: -422.158 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.006 local terms energy: -156.749294 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -564.328539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.328539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.630118 (E_RNA) where: Base-Base interactions energy: -419.056 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.524 local terms energy: -145.049795 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -46.378 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: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -551.237892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.237892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.759574 (E_RNA) where: Base-Base interactions energy: -413.481 where: short stacking energy: -153.192 Base-Backbone interact. energy: -0.079 local terms energy: -138.538962 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -473.459424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.459424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.909360 (E_RNA) where: Base-Base interactions energy: -358.747 where: short stacking energy: -134.246 Base-Backbone interact. energy: 0.478 local terms energy: -138.639770 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 23.450 (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: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -482.152664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.152664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.137798 (E_RNA) where: Base-Base interactions energy: -351.933 where: short stacking energy: -128.836 Base-Backbone interact. energy: 1.343 local terms energy: -135.548387 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -491.335453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.335453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.344892 (E_RNA) where: Base-Base interactions energy: -375.827 where: short stacking energy: -145.013 Base-Backbone interact. energy: -1.466 local terms energy: -119.051908 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -617.066530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.066530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.143845 (E_RNA) where: Base-Base interactions energy: -447.788 where: short stacking energy: -170.612 Base-Backbone interact. energy: -0.001 local terms energy: -169.355429 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -609.022437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.022437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.118076 (E_RNA) where: Base-Base interactions energy: -447.756 where: short stacking energy: -179.055 Base-Backbone interact. energy: -0.003 local terms energy: -161.376927 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -592.696223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.696223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.059541 (E_RNA) where: Base-Base interactions energy: -433.127 where: short stacking energy: -169.834 Base-Backbone interact. energy: -0.000 local terms energy: -159.932654 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -583.764031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.764031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.076551 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.455 local terms energy: -154.608408 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -566.345632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.345632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.943134 (E_RNA) where: Base-Base interactions energy: -417.978 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.001 local terms energy: -148.964453 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -46.045 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: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -552.196574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.196574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.281839 (E_RNA) where: Base-Base interactions energy: -409.679 where: short stacking energy: -155.601 Base-Backbone interact. energy: -0.785 local terms energy: -141.818563 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -552.835714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.835714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.380111 (E_RNA) where: Base-Base interactions energy: -407.212 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.034 local terms energy: -146.133862 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -44.731 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: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -513.810598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.810598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.339525 (E_RNA) where: Base-Base interactions energy: -381.017 where: short stacking energy: -141.078 Base-Backbone interact. energy: 1.046 local terms energy: -134.369304 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -475.271893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.271893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.291202 (E_RNA) where: Base-Base interactions energy: -362.226 where: short stacking energy: -136.930 Base-Backbone interact. energy: -0.130 local terms energy: -134.935205 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 22.019 (S_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: 69 Temperature: 1.350000 Total energy: -500.350861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.350861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.178521 (E_RNA) where: Base-Base interactions energy: -366.265 where: short stacking energy: -134.817 Base-Backbone interact. energy: -0.960 local terms energy: -138.952847 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 5.828 (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: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -608.510177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.510177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.737884 (E_RNA) where: Base-Base interactions energy: -441.533 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.014 local terms energy: -167.190410 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -602.723083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.723083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.008973 (E_RNA) where: Base-Base interactions energy: -443.005 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.578 local terms energy: -160.728215 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -588.179912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.179912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.415610 (E_RNA) where: Base-Base interactions energy: -446.613 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.003 local terms energy: -142.957639 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.236 (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: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -592.156272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.156272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.347998 (E_RNA) where: Base-Base interactions energy: -435.166 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.298 local terms energy: -156.884268 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -49.789 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: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -562.473050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.473050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.881081 (E_RNA) where: Base-Base interactions energy: -420.339 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.254 local terms energy: -142.288233 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -569.478463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.478463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.873123 (E_RNA) where: Base-Base interactions energy: -418.355 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.001 local terms energy: -151.517077 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -542.782828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.782828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.587647 (E_RNA) where: Base-Base interactions energy: -408.067 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.075 local terms energy: -135.445581 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -505.665217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.665217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.043292 (E_RNA) where: Base-Base interactions energy: -358.830 where: short stacking energy: -131.846 Base-Backbone interact. energy: -2.180 local terms energy: -146.033320 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -513.329075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.329075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.925466 (E_RNA) where: Base-Base interactions energy: -377.146 where: short stacking energy: -136.267 Base-Backbone interact. energy: 2.637 local terms energy: -139.416079 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -36.911 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: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -467.400267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.400267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.662466 (E_RNA) where: Base-Base interactions energy: -363.204 where: short stacking energy: -140.976 Base-Backbone interact. energy: 0.851 local terms energy: -127.309554 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 22.262 (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: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -608.667193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.667193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.999843 (E_RNA) where: Base-Base interactions energy: -452.764 where: short stacking energy: -176.408 Base-Backbone interact. energy: 0.204 local terms energy: -156.439521 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -50.452 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: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -595.919576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.919576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.085845 (E_RNA) where: Base-Base interactions energy: -439.062 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.086 local terms energy: -157.407882 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -591.572441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.572441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.244828 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.172 local terms energy: -157.860179 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -575.992131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.992131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.262116 (E_RNA) where: Base-Base interactions energy: -430.113 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.001 local terms energy: -146.147560 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -49.392 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -576.225213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.225213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.387858 (E_RNA) where: Base-Base interactions energy: -424.892 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.425 local terms energy: -151.071093 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -567.534119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.534119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.808592 (E_RNA) where: Base-Base interactions energy: -423.715 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.001 local terms energy: -144.092622 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -535.416538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.416538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.867148 (E_RNA) where: Base-Base interactions energy: -400.581 where: short stacking energy: -148.925 Base-Backbone interact. energy: -0.004 local terms energy: -135.282361 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -492.087421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.087421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.197247 (E_RNA) where: Base-Base interactions energy: -362.940 where: short stacking energy: -138.031 Base-Backbone interact. energy: -1.088 local terms energy: -133.169227 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -504.017609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.017609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.793928 (E_RNA) where: Base-Base interactions energy: -386.498 where: short stacking energy: -142.727 Base-Backbone interact. energy: 1.076 local terms energy: -119.371512 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -38.894 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: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -447.335803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.335803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.759191 (E_RNA) where: Base-Base interactions energy: -343.515 where: short stacking energy: -136.948 Base-Backbone interact. energy: -0.045 local terms energy: -131.199912 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 27.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -603.297806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.297806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.436086 (E_RNA) where: Base-Base interactions energy: -446.876 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.007 local terms energy: -156.825191 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -606.289323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.289323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.497106 (E_RNA) where: Base-Base interactions energy: -446.085 where: short stacking energy: -173.325 Base-Backbone interact. energy: -0.002 local terms energy: -160.409294 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -50.850 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: 72 Temperature: 1.000000 Total energy: -594.563330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.563330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.663694 (E_RNA) where: Base-Base interactions energy: -436.428 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.003 local terms energy: -158.232420 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -49.796 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: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -585.803250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.803250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.996379 (E_RNA) where: Base-Base interactions energy: -438.431 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.014 local terms energy: -147.551683 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -582.337120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.337120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.698668 (E_RNA) where: Base-Base interactions energy: -436.059 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.122 local terms energy: -146.517293 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -555.367392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.367392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.683325 (E_RNA) where: Base-Base interactions energy: -415.744 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.281 local terms energy: -140.063138 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -528.827388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.827388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.625319 (E_RNA) where: Base-Base interactions energy: -395.697 where: short stacking energy: -140.342 Base-Backbone interact. energy: -0.108 local terms energy: -133.820177 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -542.477804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.477804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.798246 (E_RNA) where: Base-Base interactions energy: -409.061 where: short stacking energy: -152.819 Base-Backbone interact. energy: -0.123 local terms energy: -133.614015 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -482.205406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.205406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.760407 (E_RNA) where: Base-Base interactions energy: -360.248 where: short stacking energy: -130.781 Base-Backbone interact. energy: 1.799 local terms energy: -125.310744 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -456.903118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.903118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.796574 (E_RNA) where: Base-Base interactions energy: -353.216 where: short stacking energy: -136.184 Base-Backbone interact. energy: -0.075 local terms energy: -132.505119 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 28.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -610.051344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.051344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.601019 (E_RNA) where: Base-Base interactions energy: -444.225 where: short stacking energy: -171.376 Base-Backbone interact. energy: 0.345 local terms energy: -166.720866 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -51.514 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: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -598.880722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.880722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.948965 (E_RNA) where: Base-Base interactions energy: -436.628 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.238 local terms energy: -162.082614 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -49.828 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: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -596.014177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.014177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.125049 (E_RNA) where: Base-Base interactions energy: -442.882 where: short stacking energy: -171.238 Base-Backbone interact. energy: -0.001 local terms energy: -153.242893 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -52.859 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: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -587.198833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.198833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.699625 (E_RNA) where: Base-Base interactions energy: -433.381 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.004 local terms energy: -154.313840 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -578.646527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.646527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.857719 (E_RNA) where: Base-Base interactions energy: -435.679 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.001 local terms energy: -143.379394 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -564.726450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.726450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.477286 (E_RNA) where: Base-Base interactions energy: -414.949 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.342 local terms energy: -150.186324 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -518.814948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.814948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.417507 (E_RNA) where: Base-Base interactions energy: -387.867 where: short stacking energy: -141.017 Base-Backbone interact. energy: 2.658 local terms energy: -134.208223 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -40.122 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: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -549.489230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.489230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.080602 (E_RNA) where: Base-Base interactions energy: -411.546 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.008 local terms energy: -138.526204 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -45.958 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: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -500.990605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.990605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.419302 (E_RNA) where: Base-Base interactions energy: -387.625 where: short stacking energy: -140.311 Base-Backbone interact. energy: -1.670 local terms energy: -113.124483 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -462.757172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.757172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.161138 (E_RNA) where: Base-Base interactions energy: -354.938 where: short stacking energy: -140.807 Base-Backbone interact. energy: -0.160 local terms energy: -141.562979 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 33.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -614.303303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.303303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.385711 (E_RNA) where: Base-Base interactions energy: -448.173 where: short stacking energy: -173.597 Base-Backbone interact. energy: -0.001 local terms energy: -166.212074 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -50.212 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: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -606.073746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.073746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.164899 (E_RNA) where: Base-Base interactions energy: -444.753 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.413 local terms energy: -160.999678 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -48.264 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: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -605.975978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.975978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.312435 (E_RNA) where: Base-Base interactions energy: -436.583 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.001 local terms energy: -170.425258 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -592.814782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.814782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.606704 (E_RNA) where: Base-Base interactions energy: -429.588 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.400 local terms energy: -163.618266 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -578.597771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.597771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.889310 (E_RNA) where: Base-Base interactions energy: -432.274 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.004 local terms energy: -146.611034 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -50.491 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: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -557.533657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.533657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.118780 (E_RNA) where: Base-Base interactions energy: -417.407 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.921 local terms energy: -139.939006 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -553.607080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.607080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.362063 (E_RNA) where: Base-Base interactions energy: -409.987 where: short stacking energy: -159.019 Base-Backbone interact. energy: -0.039 local terms energy: -144.335990 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -514.333777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.333777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.044481 (E_RNA) where: Base-Base interactions energy: -388.343 where: short stacking energy: -147.057 Base-Backbone interact. energy: 0.311 local terms energy: -131.846021 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -508.603222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.603222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.021936 (E_RNA) where: Base-Base interactions energy: -378.112 where: short stacking energy: -137.740 Base-Backbone interact. energy: 0.956 local terms energy: -133.866320 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -470.412949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.412949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.934143 (E_RNA) where: Base-Base interactions energy: -374.574 where: short stacking energy: -141.315 Base-Backbone interact. energy: -0.444 local terms energy: -119.918035 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 24.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -601.442959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.442959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.676018 (E_RNA) where: Base-Base interactions energy: -448.171 where: short stacking energy: -170.292 Base-Backbone interact. energy: -0.122 local terms energy: -153.382842 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -607.235604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.235604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.362544 (E_RNA) where: Base-Base interactions energy: -446.488 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.001 local terms energy: -161.610049 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -595.253453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.253453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.508535 (E_RNA) where: Base-Base interactions energy: -425.517 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.002 local terms energy: -169.989391 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -584.340302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.340302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.679256 (E_RNA) where: Base-Base interactions energy: -434.633 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.043 local terms energy: -150.466575 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -590.841104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.841104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.431446 (E_RNA) where: Base-Base interactions energy: -427.673 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.336 local terms energy: -163.422563 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -48.305 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: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -569.406207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.406207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.742536 (E_RNA) where: Base-Base interactions energy: -426.447 where: short stacking energy: -161.906 Base-Backbone interact. energy: 1.518 local terms energy: -144.813209 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -44.284 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: 75 Temperature: 1.200000 Total energy: -558.040540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.040540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.767999 (E_RNA) where: Base-Base interactions energy: -416.474 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.264 local terms energy: -143.692984 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -510.603214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.603214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.864385 (E_RNA) where: Base-Base interactions energy: -379.849 where: short stacking energy: -134.708 Base-Backbone interact. energy: -1.312 local terms energy: -129.703204 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -38.216 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: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -485.663502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.663502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.158227 (E_RNA) where: Base-Base interactions energy: -367.364 where: short stacking energy: -139.160 Base-Backbone interact. energy: 1.469 local terms energy: -122.928642 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -502.899864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.899864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.467509 (E_RNA) where: Base-Base interactions energy: -386.507 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.021 local terms energy: -137.939014 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 21.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -613.403116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.403116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.665990 (E_RNA) where: Base-Base interactions energy: -453.964 where: short stacking energy: -177.826 Base-Backbone interact. energy: -0.005 local terms energy: -160.649058 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -606.973665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.973665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.220076 (E_RNA) where: Base-Base interactions energy: -445.050 where: short stacking energy: -174.781 Base-Backbone interact. energy: -0.002 local terms energy: -162.168029 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -48.779 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: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -591.312971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.312971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.716336 (E_RNA) where: Base-Base interactions energy: -432.628 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.008 local terms energy: -159.079650 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -585.740493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.740493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.846627 (E_RNA) where: Base-Base interactions energy: -428.812 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.003 local terms energy: -157.031732 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -587.425655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.425655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.802790 (E_RNA) where: Base-Base interactions energy: -418.381 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.001 local terms energy: -169.964142 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -561.961192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.961192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.015034 (E_RNA) where: Base-Base interactions energy: -418.959 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.290 local terms energy: -142.765150 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -47.910 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: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -505.780523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.780523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.779535 (E_RNA) where: Base-Base interactions energy: -373.181 where: short stacking energy: -135.341 Base-Backbone interact. energy: -0.917 local terms energy: -132.680881 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -548.135893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.135893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.497940 (E_RNA) where: Base-Base interactions energy: -403.443 where: short stacking energy: -153.005 Base-Backbone interact. energy: -0.900 local terms energy: -144.832969 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -497.575204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.575204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.436212 (E_RNA) where: Base-Base interactions energy: -374.933 where: short stacking energy: -144.016 Base-Backbone interact. energy: -0.004 local terms energy: -142.498540 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 19.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -486.913366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.913366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.775941 (E_RNA) where: Base-Base interactions energy: -367.897 where: short stacking energy: -138.606 Base-Backbone interact. energy: -0.269 local terms energy: -123.233797 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -609.628994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.628994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.773631 (E_RNA) where: Base-Base interactions energy: -445.992 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.006 local terms energy: -164.424303 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -601.263678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.263678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.511935 (E_RNA) where: Base-Base interactions energy: -437.432 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.000 local terms energy: -164.079117 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -593.959475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.959475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.215576 (E_RNA) where: Base-Base interactions energy: -429.354 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.027 local terms energy: -164.834627 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -48.303 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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -585.447891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.447891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.982358 (E_RNA) where: Base-Base interactions energy: -440.787 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.002 local terms energy: -145.193144 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -571.301870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.301870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.568630 (E_RNA) where: Base-Base interactions energy: -419.029 where: short stacking energy: -158.352 Base-Backbone interact. energy: -0.290 local terms energy: -152.249530 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -50.951 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: 77 Temperature: 1.150000 Total energy: -547.665031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.665031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.893012 (E_RNA) where: Base-Base interactions energy: -413.795 where: short stacking energy: -149.790 Base-Backbone interact. energy: 3.483 local terms energy: -137.580964 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -557.853133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.853133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.068268 (E_RNA) where: Base-Base interactions energy: -410.752 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.242 local terms energy: -147.074044 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -46.806 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: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -560.668299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.668299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.942672 (E_RNA) where: Base-Base interactions energy: -418.966 where: short stacking energy: -157.905 Base-Backbone interact. energy: 0.812 local terms energy: -144.297266 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -502.710983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.710983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.050527 (E_RNA) where: Base-Base interactions energy: -392.635 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.000 local terms energy: -129.415582 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 19.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -488.667250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.667250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.472381 (E_RNA) where: Base-Base interactions energy: -367.628 where: short stacking energy: -134.559 Base-Backbone interact. energy: 5.232 local terms energy: -127.076088 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -603.256318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.256318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.679438 (E_RNA) where: Base-Base interactions energy: -443.614 where: short stacking energy: -172.082 Base-Backbone interact. energy: -0.013 local terms energy: -160.052414 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -607.459000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.459000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.726294 (E_RNA) where: Base-Base interactions energy: -449.400 where: short stacking energy: -176.479 Base-Backbone interact. energy: -0.001 local terms energy: -159.830525 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -600.480715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.480715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.668809 (E_RNA) where: Base-Base interactions energy: -434.678 where: short stacking energy: -173.462 Base-Backbone interact. energy: -0.001 local terms energy: -165.990466 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -602.248637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.248637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.427698 (E_RNA) where: Base-Base interactions energy: -438.314 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.242 local terms energy: -163.872325 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -548.646450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.646450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.927989 (E_RNA) where: Base-Base interactions energy: -409.565 where: short stacking energy: -154.071 Base-Backbone interact. energy: 1.459 local terms energy: -140.822093 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -583.732432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.732432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.188997 (E_RNA) where: Base-Base interactions energy: -426.218 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.003 local terms energy: -157.968010 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -558.173538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.173538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.603952 (E_RNA) where: Base-Base interactions energy: -403.442 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.718 local terms energy: -154.979848 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -556.636451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.636451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.158430 (E_RNA) where: Base-Base interactions energy: -415.520 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.002 local terms energy: -143.073494 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -484.314940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.314940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.998902 (E_RNA) where: Base-Base interactions energy: -369.412 where: short stacking energy: -132.268 Base-Backbone interact. energy: -0.311 local terms energy: -119.683900 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -482.150463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.150463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.857283 (E_RNA) where: Base-Base interactions energy: -368.051 where: short stacking energy: -139.795 Base-Backbone interact. energy: -0.048 local terms energy: -133.758278 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 19.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -602.952362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.952362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.069915 (E_RNA) where: Base-Base interactions energy: -447.863 where: short stacking energy: -173.867 Base-Backbone interact. energy: -0.042 local terms energy: -155.165646 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -50.009 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: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -606.883393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.883393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.090259 (E_RNA) where: Base-Base interactions energy: -445.174 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.240 local terms energy: -161.675841 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -599.499422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.499422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.711060 (E_RNA) where: Base-Base interactions energy: -435.000 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.001 local terms energy: -164.709493 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -52.105 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: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -585.993940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.993940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.323210 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.212 local terms energy: -158.165344 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -50.804 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: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -548.843698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.843698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.414413 (E_RNA) where: Base-Base interactions energy: -397.508 where: short stacking energy: -146.923 Base-Backbone interact. energy: 1.722 local terms energy: -153.628547 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -41.279 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: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -571.285540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.285540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.714981 (E_RNA) where: Base-Base interactions energy: -422.430 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.274 local terms energy: -149.010845 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -571.120932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.120932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.414969 (E_RNA) where: Base-Base interactions energy: -434.535 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.002 local terms energy: -136.877956 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -558.405223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.405223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.638578 (E_RNA) where: Base-Base interactions energy: -423.402 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.002 local terms energy: -135.234445 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -496.899746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.899746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.703993 (E_RNA) where: Base-Base interactions energy: -364.622 where: short stacking energy: -143.385 Base-Backbone interact. energy: -1.426 local terms energy: -133.656668 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -497.246870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.246870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.440675 (E_RNA) where: Base-Base interactions energy: -372.494 where: short stacking energy: -143.597 Base-Backbone interact. energy: -0.002 local terms energy: -144.944725 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 20.194 (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: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -602.899724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.899724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.230442 (E_RNA) where: Base-Base interactions energy: -440.866 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.001 local terms energy: -162.363563 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -607.266105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.266105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.430452 (E_RNA) where: Base-Base interactions energy: -447.403 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.051 local terms energy: -159.976426 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -601.420448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.420448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.794877 (E_RNA) where: Base-Base interactions energy: -440.526 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.010 local terms energy: -161.259024 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -590.656744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.656744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.929735 (E_RNA) where: Base-Base interactions energy: -434.948 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.001 local terms energy: -155.990897 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -564.089202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.089202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.633161 (E_RNA) where: Base-Base interactions energy: -417.046 where: short stacking energy: -150.706 Base-Backbone interact. energy: -0.081 local terms energy: -147.516113 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 0.544 (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: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -541.669084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.669084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.012400 (E_RNA) where: Base-Base interactions energy: -398.821 where: short stacking energy: -151.275 Base-Backbone interact. energy: 1.196 local terms energy: -144.386641 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -42.444 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: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -572.990028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.990028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.232974 (E_RNA) where: Base-Base interactions energy: -427.070 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.160 local terms energy: -146.002876 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -565.180413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.180413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.430236 (E_RNA) where: Base-Base interactions energy: -415.055 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.722 local terms energy: -149.652784 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.062 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: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -506.802773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.802773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.411428 (E_RNA) where: Base-Base interactions energy: -376.547 where: short stacking energy: -140.404 Base-Backbone interact. energy: 0.907 local terms energy: -135.771274 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -474.763766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.763766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.271947 (E_RNA) where: Base-Base interactions energy: -371.796 where: short stacking energy: -139.832 Base-Backbone interact. energy: -0.101 local terms energy: -126.395350 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 23.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -603.235769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.235769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.391728 (E_RNA) where: Base-Base interactions energy: -446.578 where: short stacking energy: -172.202 Base-Backbone interact. energy: -0.016 local terms energy: -156.798148 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -606.038673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.038673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.258485 (E_RNA) where: Base-Base interactions energy: -447.250 where: short stacking energy: -174.590 Base-Backbone interact. energy: 0.784 local terms energy: -159.792049 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -50.014 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: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -600.126755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.126755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.321898 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.001 local terms energy: -171.316080 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -48.457 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: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -562.321592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.321592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.486240 (E_RNA) where: Base-Base interactions energy: -421.578 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.302 local terms energy: -140.605865 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -46.169 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: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -586.808627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.808627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.023726 (E_RNA) where: Base-Base interactions energy: -438.952 where: short stacking energy: -173.435 Base-Backbone interact. energy: -0.148 local terms energy: -147.923132 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -567.314168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.314168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.789365 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.001 local terms energy: -143.435080 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -525.951241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.951241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.167660 (E_RNA) where: Base-Base interactions energy: -397.607 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.362 local terms energy: -129.198493 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -565.105482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.105482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.589868 (E_RNA) where: Base-Base interactions energy: -408.805 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.000 local terms energy: -158.044983 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -510.510272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.510272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.181350 (E_RNA) where: Base-Base interactions energy: -386.694 where: short stacking energy: -144.113 Base-Backbone interact. energy: 1.563 local terms energy: -129.940551 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.891 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -456.411782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.411782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.652493 (E_RNA) where: Base-Base interactions energy: -354.055 where: short stacking energy: -137.350 Base-Backbone interact. energy: -0.050 local terms energy: -127.547621 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 25.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -613.250244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.250244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.352677 (E_RNA) where: Base-Base interactions energy: -446.352 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.001 local terms energy: -166.999643 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -27.881 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -596.968659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.968659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.620657 (E_RNA) where: Base-Base interactions energy: -436.330 where: short stacking energy: -169.034 Base-Backbone interact. energy: -0.239 local terms energy: -161.051709 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.816 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: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -604.501205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.501205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.841211 (E_RNA) where: Base-Base interactions energy: -439.159 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.178 local terms energy: -165.503590 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -580.593567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.593567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.849616 (E_RNA) where: Base-Base interactions energy: -425.576 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.547 local terms energy: -155.020167 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -578.187730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.187730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.416221 (E_RNA) where: Base-Base interactions energy: -430.858 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.013 local terms energy: -147.545839 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -580.839110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.839110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.215597 (E_RNA) where: Base-Base interactions energy: -431.558 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.001 local terms energy: -149.657079 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -579.122493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.122493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.342791 (E_RNA) where: Base-Base interactions energy: -439.981 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.002 local terms energy: -140.668272 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -528.048988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.048988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.590937 (E_RNA) where: Base-Base interactions energy: -400.205 where: short stacking energy: -149.829 Base-Backbone interact. energy: -0.793 local terms energy: -127.592525 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -509.350680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.350680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.780975 (E_RNA) where: Base-Base interactions energy: -372.919 where: short stacking energy: -140.208 Base-Backbone interact. energy: -0.681 local terms energy: -140.180684 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -465.895958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.895958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.759329 (E_RNA) where: Base-Base interactions energy: -368.091 where: short stacking energy: -139.872 Base-Backbone interact. energy: -0.224 local terms energy: -124.444437 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 26.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -616.128751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.128751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.224686 (E_RNA) where: Base-Base interactions energy: -446.860 where: short stacking energy: -174.974 Base-Backbone interact. energy: -0.000 local terms energy: -169.364244 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -600.538775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.538775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.981967 (E_RNA) where: Base-Base interactions energy: -435.323 where: short stacking energy: -169.637 Base-Backbone interact. energy: -0.711 local terms energy: -164.948583 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -595.038162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.038162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.154936 (E_RNA) where: Base-Base interactions energy: -435.314 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.006 local terms energy: -159.834813 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -566.206019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.206019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.636876 (E_RNA) where: Base-Base interactions energy: -424.172 where: short stacking energy: -161.880 Base-Backbone interact. energy: -1.117 local terms energy: -144.045963 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.698 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -577.989538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.989538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.370096 (E_RNA) where: Base-Base interactions energy: -425.564 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.001 local terms energy: -152.805467 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -582.464523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.464523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.707351 (E_RNA) where: Base-Base interactions energy: -437.010 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.003 local terms energy: -145.694304 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -560.962720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.962720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.139768 (E_RNA) where: Base-Base interactions energy: -421.252 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.002 local terms energy: -140.878361 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -529.749931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.749931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.355384 (E_RNA) where: Base-Base interactions energy: -397.732 where: short stacking energy: -152.297 Base-Backbone interact. energy: 1.486 local terms energy: -134.108809 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -496.836007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.836007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.977798 (E_RNA) where: Base-Base interactions energy: -364.406 where: short stacking energy: -131.389 Base-Backbone interact. energy: -0.025 local terms energy: -133.546846 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -492.749124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.749124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.063535 (E_RNA) where: Base-Base interactions energy: -369.408 where: short stacking energy: -141.270 Base-Backbone interact. energy: -0.096 local terms energy: -141.559584 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 18.314 (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: 84 Temperature: 0.900000 Total energy: -614.383964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.383964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.835552 (E_RNA) where: Base-Base interactions energy: -450.284 where: short stacking energy: -174.629 Base-Backbone interact. energy: -0.000 local terms energy: -164.550708 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -606.094803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.094803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.318001 (E_RNA) where: Base-Base interactions energy: -435.240 where: short stacking energy: -169.669 Base-Backbone interact. energy: -0.003 local terms energy: -171.074955 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -587.889387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.889387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.219813 (E_RNA) where: Base-Base interactions energy: -441.251 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.003 local terms energy: -146.965900 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -577.997992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.997992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.082764 (E_RNA) where: Base-Base interactions energy: -431.440 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.286 local terms energy: -146.356481 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -582.841299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.841299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900244 (E_RNA) where: Base-Base interactions energy: -430.676 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.001 local terms energy: -152.223711 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -574.687312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.687312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.768975 (E_RNA) where: Base-Base interactions energy: -424.733 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.006 local terms energy: -150.029980 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -50.284 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: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -564.400437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.400437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.975648 (E_RNA) where: Base-Base interactions energy: -423.423 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.012 local terms energy: -144.494993 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.954 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -520.139076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.139076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.532937 (E_RNA) where: Base-Base interactions energy: -391.343 where: short stacking energy: -146.559 Base-Backbone interact. energy: 1.676 local terms energy: -130.865098 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -37.930 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: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -502.024445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.024445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.005529 (E_RNA) where: Base-Base interactions energy: -380.992 where: short stacking energy: -151.179 Base-Backbone interact. energy: -0.038 local terms energy: -141.863953 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 19.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -492.661248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.661248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.552740 (E_RNA) where: Base-Base interactions energy: -383.591 where: short stacking energy: -139.163 Base-Backbone interact. energy: -0.395 local terms energy: -109.567345 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -40.758 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: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -613.211090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.211090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.649832 (E_RNA) where: Base-Base interactions energy: -448.719 where: short stacking energy: -173.918 Base-Backbone interact. energy: -0.157 local terms energy: -164.774070 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -604.810341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.810341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.163346 (E_RNA) where: Base-Base interactions energy: -437.307 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.157 local terms energy: -167.699826 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -594.049945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.049945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.345171 (E_RNA) where: Base-Base interactions energy: -429.860 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.002 local terms energy: -164.875179 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.295 (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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -577.943494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.943494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.029186 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -159.039 Base-Backbone interact. energy: 1.823 local terms energy: -150.701556 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -42.997 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: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -577.331731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.331731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.618486 (E_RNA) where: Base-Base interactions energy: -435.175 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.001 local terms energy: -143.673704 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -566.341170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.341170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.046762 (E_RNA) where: Base-Base interactions energy: -420.932 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.002 local terms energy: -147.427871 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -568.124213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.124213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.495784 (E_RNA) where: Base-Base interactions energy: -419.476 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.001 local terms energy: -149.018856 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -48.487 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: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -512.492460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.492460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.371998 (E_RNA) where: Base-Base interactions energy: -379.442 where: short stacking energy: -150.983 Base-Backbone interact. energy: -0.682 local terms energy: -151.418873 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 18.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -506.147011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.147011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.887270 (E_RNA) where: Base-Base interactions energy: -386.262 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.109 local terms energy: -120.515874 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -38.332 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: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -499.277946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.277946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.537191 (E_RNA) where: Base-Base interactions energy: -378.467 where: short stacking energy: -133.834 Base-Backbone interact. energy: 1.241 local terms energy: -122.311138 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -40.172 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: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -612.799732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.799732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.964959 (E_RNA) where: Base-Base interactions energy: -448.507 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.003 local terms energy: -164.455052 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -51.265 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: 86 Temperature: 0.950000 Total energy: -620.484371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.484371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.572622 (E_RNA) where: Base-Base interactions energy: -447.569 where: short stacking energy: -175.943 Base-Backbone interact. energy: -0.000 local terms energy: -173.002991 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -50.833 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: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -585.127167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.127167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.374605 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.610 local terms energy: -156.080464 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -46.343 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: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -592.964841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.964841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.227576 (E_RNA) where: Base-Base interactions energy: -439.504 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.001 local terms energy: -153.722710 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -48.100 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: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -579.450195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.450195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.575068 (E_RNA) where: Base-Base interactions energy: -423.538 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.013 local terms energy: -156.023851 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -572.630642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.630642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.842529 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.003 local terms energy: -151.175695 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -47.015 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: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -562.598883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.598883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.899766 (E_RNA) where: Base-Base interactions energy: -430.569 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.001 local terms energy: -132.329387 where: bonds (distance) C4'-P energy: -9.645 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -48.071 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: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -520.517801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.517801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.146874 (E_RNA) where: Base-Base interactions energy: -394.249 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.025 local terms energy: -142.872497 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 16.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -504.414816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.414816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.130675 (E_RNA) where: Base-Base interactions energy: -377.245 where: short stacking energy: -140.552 Base-Backbone interact. energy: -0.919 local terms energy: -128.041478 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -506.229023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.229023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.025111 (E_RNA) where: Base-Base interactions energy: -386.918 where: short stacking energy: -144.830 Base-Backbone interact. energy: 8.353 local terms energy: -128.460476 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -610.344306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.344306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.562549 (E_RNA) where: Base-Base interactions energy: -444.500 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.015 local terms energy: -166.047318 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -617.482995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.482995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.573825 (E_RNA) where: Base-Base interactions energy: -450.612 where: short stacking energy: -179.658 Base-Backbone interact. energy: -0.001 local terms energy: -166.959993 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -52.464 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: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -574.848850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.848850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.151471 (E_RNA) where: Base-Base interactions energy: -419.787 where: short stacking energy: -164.234 Base-Backbone interact. energy: -1.067 local terms energy: -154.297928 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -47.308 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: 87 Temperature: 1.050000 Total energy: -591.808484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.808484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.025942 (E_RNA) where: Base-Base interactions energy: -440.952 where: short stacking energy: -172.841 Base-Backbone interact. energy: -0.024 local terms energy: -151.049887 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -588.077642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.077642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.422458 (E_RNA) where: Base-Base interactions energy: -426.869 where: short stacking energy: -161.720 Base-Backbone interact. energy: -0.003 local terms energy: -162.142855 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -570.306551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.306551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.598913 (E_RNA) where: Base-Base interactions energy: -419.190 where: short stacking energy: -163.338 Base-Backbone interact. energy: 0.052 local terms energy: -151.461318 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -559.295518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.295518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.346657 (E_RNA) where: Base-Base interactions energy: -416.220 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.001 local terms energy: -143.126077 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -49.853 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: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -536.700615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.700615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.997727 (E_RNA) where: Base-Base interactions energy: -403.540 where: short stacking energy: -151.558 Base-Backbone interact. energy: 4.118 local terms energy: -137.576022 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -490.481578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.481578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.321971 (E_RNA) where: Base-Base interactions energy: -381.043 where: short stacking energy: -142.434 Base-Backbone interact. energy: -0.023 local terms energy: -126.255292 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 16.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -485.794652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.794652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.748873 (E_RNA) where: Base-Base interactions energy: -372.328 where: short stacking energy: -138.496 Base-Backbone interact. energy: 9.940 local terms energy: -128.361287 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -611.797622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.797622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.964911 (E_RNA) where: Base-Base interactions energy: -445.555 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.041 local terms energy: -166.368530 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -606.089564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.089564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.381935 (E_RNA) where: Base-Base interactions energy: -446.751 where: short stacking energy: -173.868 Base-Backbone interact. energy: -0.010 local terms energy: -159.621023 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -48.617 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: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -599.418621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.418621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.710381 (E_RNA) where: Base-Base interactions energy: -440.868 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.001 local terms energy: -158.841690 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -578.195284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.195284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.363122 (E_RNA) where: Base-Base interactions energy: -430.998 where: short stacking energy: -164.320 Base-Backbone interact. energy: 0.737 local terms energy: -148.102093 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -45.392 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: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -584.308015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.308015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.960833 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.002 local terms energy: -160.383442 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -577.177109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.177109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.354123 (E_RNA) where: Base-Base interactions energy: -427.136 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.001 local terms energy: -150.217670 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -49.452 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: 88 Temperature: 1.200000 Total energy: -573.428465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.428465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.053624 (E_RNA) where: Base-Base interactions energy: -432.702 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.082 local terms energy: -141.269308 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -504.475051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.475051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.675718 (E_RNA) where: Base-Base interactions energy: -362.835 where: short stacking energy: -137.605 Base-Backbone interact. energy: -1.220 local terms energy: -142.621224 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -495.383808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.383808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.530228 (E_RNA) where: Base-Base interactions energy: -366.099 where: short stacking energy: -141.044 Base-Backbone interact. energy: -0.696 local terms energy: -131.735606 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -492.674256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.674256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.865226 (E_RNA) where: Base-Base interactions energy: -378.756 where: short stacking energy: -141.420 Base-Backbone interact. energy: -0.047 local terms energy: -134.062168 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 20.191 (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: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -613.503511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.503511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.608605 (E_RNA) where: Base-Base interactions energy: -445.307 where: short stacking energy: -172.772 Base-Backbone interact. energy: -0.126 local terms energy: -168.175982 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -603.285149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.285149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.352012 (E_RNA) where: Base-Base interactions energy: -439.292 where: short stacking energy: -173.132 Base-Backbone interact. energy: -0.002 local terms energy: -164.058324 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -592.984322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.984322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.578015 (E_RNA) where: Base-Base interactions energy: -430.715 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.380 local terms energy: -162.482655 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -48.327 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: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -588.340011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.340011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.468292 (E_RNA) where: Base-Base interactions energy: -431.486 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.001 local terms energy: -158.249182 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -571.144452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.144452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280001 (E_RNA) where: Base-Base interactions energy: -413.316 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.409 local terms energy: -157.555308 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -46.700 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: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -573.234867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.234867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.574705 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -160.960 Base-Backbone interact. energy: 0.693 local terms energy: -150.219359 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -45.560 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: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -569.587654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.587654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.971407 (E_RNA) where: Base-Base interactions energy: -420.030 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.002 local terms energy: -149.939440 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -503.631915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.631915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.127605 (E_RNA) where: Base-Base interactions energy: -372.080 where: short stacking energy: -133.586 Base-Backbone interact. energy: -0.083 local terms energy: -136.894300 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 4.496 (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: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -499.843456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.843456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.579016 (E_RNA) where: Base-Base interactions energy: -368.386 where: short stacking energy: -138.310 Base-Backbone interact. energy: -0.021 local terms energy: -132.172078 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -38.163 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: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -484.373461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.373461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.133662 (E_RNA) where: Base-Base interactions energy: -375.060 where: short stacking energy: -145.184 Base-Backbone interact. energy: -0.070 local terms energy: -129.003225 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 19.760 (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: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -610.669277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.669277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.745563 (E_RNA) where: Base-Base interactions energy: -448.742 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.009 local terms energy: -161.994902 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -607.774184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.774184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.875497 (E_RNA) where: Base-Base interactions energy: -437.560 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.001 local terms energy: -170.314684 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -592.795461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.795461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.221827 (E_RNA) where: Base-Base interactions energy: -437.850 where: short stacking energy: -168.445 Base-Backbone interact. energy: -0.001 local terms energy: -155.371304 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -49.270 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: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -593.150058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.150058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.368542 (E_RNA) where: Base-Base interactions energy: -433.113 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.002 local terms energy: -160.253373 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -588.291432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.291432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.463131 (E_RNA) where: Base-Base interactions energy: -437.769 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.008 local terms energy: -150.685983 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -50.432 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: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -560.842659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.842659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.444971 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -158.936 Base-Backbone interact. energy: -0.880 local terms energy: -144.996311 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -44.516 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: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -576.759293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.759293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.926724 (E_RNA) where: Base-Base interactions energy: -423.689 where: short stacking energy: -157.038 Base-Backbone interact. energy: -0.003 local terms energy: -153.234699 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -520.923617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.923617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.934630 (E_RNA) where: Base-Base interactions energy: -387.438 where: short stacking energy: -146.879 Base-Backbone interact. energy: -0.765 local terms energy: -133.731435 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -490.291881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.291881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.273050 (E_RNA) where: Base-Base interactions energy: -371.415 where: short stacking energy: -144.362 Base-Backbone interact. energy: -0.003 local terms energy: -137.854236 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 18.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -491.048946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.048946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.013296 (E_RNA) where: Base-Base interactions energy: -378.632 where: short stacking energy: -143.610 Base-Backbone interact. energy: 1.406 local terms energy: -117.787550 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -610.595599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.595599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.212263 (E_RNA) where: Base-Base interactions energy: -443.197 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.002 local terms energy: -168.013778 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -51.792 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: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -607.668163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.668163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.991147 (E_RNA) where: Base-Base interactions energy: -453.463 where: short stacking energy: -178.958 Base-Backbone interact. energy: -0.001 local terms energy: -154.527836 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -49.638 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: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -582.906832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.906832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.380408 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.001 local terms energy: -152.149860 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -593.752489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.752489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.917372 (E_RNA) where: Base-Base interactions energy: -437.282 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.323 local terms energy: -156.312136 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -47.144 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: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -581.445360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.445360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.589621 (E_RNA) where: Base-Base interactions energy: -428.407 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.012 local terms energy: -153.170434 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -571.896588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.896588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.131750 (E_RNA) where: Base-Base interactions energy: -429.056 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.041 local terms energy: -144.118914 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -551.224734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.224734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.424470 (E_RNA) where: Base-Base interactions energy: -414.281 where: short stacking energy: -150.693 Base-Backbone interact. energy: -0.975 local terms energy: -136.168550 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -45.030 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: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -520.333777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.333777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.397971 (E_RNA) where: Base-Base interactions energy: -386.308 where: short stacking energy: -136.343 Base-Backbone interact. energy: 6.535 local terms energy: -140.624960 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -40.997 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: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -484.782138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.782138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.598398 (E_RNA) where: Base-Base interactions energy: -378.753 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.019 local terms energy: -131.826385 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 25.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -466.454646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.454646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.512525 (E_RNA) where: Base-Base interactions energy: -353.116 where: short stacking energy: -139.818 Base-Backbone interact. energy: -0.309 local terms energy: -118.088248 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -10.464 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 5.058 (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: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -608.488817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.488817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.668290 (E_RNA) where: Base-Base interactions energy: -447.072 where: short stacking energy: -173.961 Base-Backbone interact. energy: -0.001 local terms energy: -161.595424 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -611.041671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.041671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.267164 (E_RNA) where: Base-Base interactions energy: -437.347 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.000 local terms energy: -173.919849 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -605.899637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.899637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.967431 (E_RNA) where: Base-Base interactions energy: -445.954 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.005 local terms energy: -160.008947 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -52.461 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: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -580.092699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.092699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.484590 (E_RNA) where: Base-Base interactions energy: -425.818 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.001 local terms energy: -154.665825 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -47.765 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: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -572.533918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.533918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.852840 (E_RNA) where: Base-Base interactions energy: -432.619 where: short stacking energy: -166.273 Base-Backbone interact. energy: 0.106 local terms energy: -142.670016 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -583.165959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.165959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.524174 (E_RNA) where: Base-Base interactions energy: -428.650 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.469 local terms energy: -154.405081 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -553.442280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.442280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.946501 (E_RNA) where: Base-Base interactions energy: -410.906 where: short stacking energy: -157.063 Base-Backbone interact. energy: -1.378 local terms energy: -141.662866 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -532.680355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.680355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.064471 (E_RNA) where: Base-Base interactions energy: -409.070 where: short stacking energy: -149.493 Base-Backbone interact. energy: 3.931 local terms energy: -127.925492 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -39.202 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: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -474.697485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.697485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.266825 (E_RNA) where: Base-Base interactions energy: -372.514 where: short stacking energy: -148.552 Base-Backbone interact. energy: -0.002 local terms energy: -124.750566 where: bonds (distance) C4'-P energy: -6.352 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 22.569 (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: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -487.363098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.363098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.672049 (E_RNA) where: Base-Base interactions energy: -361.008 where: short stacking energy: -133.570 Base-Backbone interact. energy: -0.601 local terms energy: -129.062802 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -612.005982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.005982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.401238 (E_RNA) where: Base-Base interactions energy: -441.756 where: short stacking energy: -173.075 Base-Backbone interact. energy: -0.001 local terms energy: -170.644311 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -598.365158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.365158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.506145 (E_RNA) where: Base-Base interactions energy: -441.596 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.041 local terms energy: -156.868661 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -52.769 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -605.698728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.698728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.948445 (E_RNA) where: Base-Base interactions energy: -442.881 where: short stacking energy: -172.847 Base-Backbone interact. energy: -0.001 local terms energy: -163.066869 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -589.256165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.256165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.196993 (E_RNA) where: Base-Base interactions energy: -438.238 where: short stacking energy: -170.597 Base-Backbone interact. energy: 0.262 local terms energy: -152.390297 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -582.492816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.492816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.242927 (E_RNA) where: Base-Base interactions energy: -427.474 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.002 local terms energy: -155.766783 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.435 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: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -569.099855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.099855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.588821 (E_RNA) where: Base-Base interactions energy: -422.773 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.002 local terms energy: -146.813959 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -45.637 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: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -557.328655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.328655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.117006 (E_RNA) where: Base-Base interactions energy: -402.969 where: short stacking energy: -151.037 Base-Backbone interact. energy: -0.754 local terms energy: -154.393438 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -519.481903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.481903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.015472 (E_RNA) where: Base-Base interactions energy: -392.591 where: short stacking energy: -149.174 Base-Backbone interact. energy: -1.003 local terms energy: -127.422004 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -479.852060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.852060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.707893 (E_RNA) where: Base-Base interactions energy: -366.013 where: short stacking energy: -138.938 Base-Backbone interact. energy: -0.129 local terms energy: -137.215181 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 21.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -488.523460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.523460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.032703 (E_RNA) where: Base-Base interactions energy: -362.425 where: short stacking energy: -125.946 Base-Backbone interact. energy: 2.076 local terms energy: -128.683745 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -617.714614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.714614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.898198 (E_RNA) where: Base-Base interactions energy: -454.586 where: short stacking energy: -176.776 Base-Backbone interact. energy: -0.001 local terms energy: -163.311973 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -605.582824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.582824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.690365 (E_RNA) where: Base-Base interactions energy: -445.078 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.005 local terms energy: -160.607298 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -597.298561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.298561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.337261 (E_RNA) where: Base-Base interactions energy: -438.922 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.000 local terms energy: -158.668745 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -583.890057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.890057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.139954 (E_RNA) where: Base-Base interactions energy: -429.865 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.289 local terms energy: -154.431073 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -579.782667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.782667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.007909 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.001 local terms energy: -147.701304 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -46.827 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: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -571.466015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.466015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.698105 (E_RNA) where: Base-Base interactions energy: -421.568 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.171 local terms energy: -149.959214 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -557.264406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.264406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.546969 (E_RNA) where: Base-Base interactions energy: -407.812 where: short stacking energy: -145.057 Base-Backbone interact. energy: -0.415 local terms energy: -149.319723 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -522.456491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.456491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.977105 (E_RNA) where: Base-Base interactions energy: -389.298 where: short stacking energy: -143.532 Base-Backbone interact. energy: -0.558 local terms energy: -134.120979 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -481.862203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.862203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.797396 (E_RNA) where: Base-Base interactions energy: -358.585 where: short stacking energy: -138.436 Base-Backbone interact. energy: -0.166 local terms energy: -127.045978 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -478.974436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.974436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.181816 (E_RNA) where: Base-Base interactions energy: -379.707 where: short stacking energy: -147.259 Base-Backbone interact. energy: -0.305 local terms energy: -122.169411 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 23.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -609.723754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.723754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.843382 (E_RNA) where: Base-Base interactions energy: -441.802 where: short stacking energy: -172.849 Base-Backbone interact. energy: -0.047 local terms energy: -167.994113 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -50.526 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: 95 Temperature: 0.950000 Total energy: -616.730215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.730215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.907630 (E_RNA) where: Base-Base interactions energy: -449.942 where: short stacking energy: -176.989 Base-Backbone interact. energy: -0.041 local terms energy: -166.924442 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -595.150138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.150138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.378517 (E_RNA) where: Base-Base interactions energy: -423.981 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.000 local terms energy: -171.396935 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -579.243382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.243382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.631918 (E_RNA) where: Base-Base interactions energy: -425.114 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.010 local terms energy: -156.942792 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -586.244484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.244484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.352655 (E_RNA) where: Base-Base interactions energy: -429.195 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.165 local terms energy: -156.992816 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -561.907437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.907437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.545464 (E_RNA) where: Base-Base interactions energy: -407.441 where: short stacking energy: -154.600 Base-Backbone interact. energy: -0.547 local terms energy: -157.463417 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.906 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -577.888456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.888456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.120249 (E_RNA) where: Base-Base interactions energy: -432.396 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.007 local terms energy: -145.717387 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -49.082 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: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -522.136387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.136387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.651994 (E_RNA) where: Base-Base interactions energy: -397.470 where: short stacking energy: -147.744 Base-Backbone interact. energy: 1.360 local terms energy: -126.542240 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -498.361280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.361280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.251908 (E_RNA) where: Base-Base interactions energy: -377.450 where: short stacking energy: -126.387 Base-Backbone interact. energy: -0.563 local terms energy: -123.274044 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -454.929520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.929520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.562703 (E_RNA) where: Base-Base interactions energy: -346.812 where: short stacking energy: -141.441 Base-Backbone interact. energy: -0.003 local terms energy: -131.747766 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 23.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -616.071553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.071553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.131079 (E_RNA) where: Base-Base interactions energy: -443.523 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.001 local terms energy: -172.607393 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -593.517619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.517619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.899912 (E_RNA) where: Base-Base interactions energy: -439.185 where: short stacking energy: -173.422 Base-Backbone interact. energy: -0.013 local terms energy: -156.813392 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -604.017474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.017474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.516959 (E_RNA) where: Base-Base interactions energy: -439.296 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.001 local terms energy: -165.219439 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -51.475 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: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -579.347794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.347794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.412967 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.062 local terms energy: -154.864972 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -567.981891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.981891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.473819 (E_RNA) where: Base-Base interactions energy: -417.287 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.822 local terms energy: -150.748278 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -587.151611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.151611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.441978 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.001 local terms energy: -163.392018 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -568.359166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.359166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.991967 (E_RNA) where: Base-Base interactions energy: -424.628 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.017 local terms energy: -144.346482 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -510.256597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.256597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.036529 (E_RNA) where: Base-Base interactions energy: -370.188 where: short stacking energy: -136.110 Base-Backbone interact. energy: -1.315 local terms energy: -143.533997 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 4.780 (S_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: 96 Temperature: 1.300000 Total energy: -493.496277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.496277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.559576 (E_RNA) where: Base-Base interactions energy: -374.673 where: short stacking energy: -138.998 Base-Backbone interact. energy: -0.400 local terms energy: -120.486652 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -469.434329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.434329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.941516 (E_RNA) where: Base-Base interactions energy: -351.795 where: short stacking energy: -139.193 Base-Backbone interact. energy: -0.001 local terms energy: -143.145884 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 25.507 (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: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -615.112773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.112773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.314566 (E_RNA) where: Base-Base interactions energy: -443.260 where: short stacking energy: -172.107 Base-Backbone interact. energy: -0.002 local terms energy: -172.052317 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -602.139664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.139664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.495765 (E_RNA) where: Base-Base interactions energy: -436.561 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.241 local terms energy: -165.693943 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -595.914305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.914305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.031401 (E_RNA) where: Base-Base interactions energy: -436.810 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.158 local terms energy: -159.064076 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -587.920921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.920921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.120973 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.003 local terms energy: -155.282780 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -566.590420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.590420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.774516 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -157.923 Base-Backbone interact. energy: -2.198 local terms energy: -144.055188 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -45.986 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: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -583.807453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.807453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.914388 (E_RNA) where: Base-Base interactions energy: -434.927 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.002 local terms energy: -148.985408 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -571.133706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.133706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.451693 (E_RNA) where: Base-Base interactions energy: -428.334 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.000 local terms energy: -143.117094 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -47.409 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: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -496.553425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.553425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.761539 (E_RNA) where: Base-Base interactions energy: -375.084 where: short stacking energy: -137.104 Base-Backbone interact. energy: 0.314 local terms energy: -122.991081 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -491.968785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.968785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.477643 (E_RNA) where: Base-Base interactions energy: -368.615 where: short stacking energy: -140.126 Base-Backbone interact. energy: 4.608 local terms energy: -128.471019 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -39.493 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: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -490.415455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.415455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.048506 (E_RNA) where: Base-Base interactions energy: -374.909 where: short stacking energy: -143.746 Base-Backbone interact. energy: -0.004 local terms energy: -137.135535 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 21.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -613.053436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.053436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.235326 (E_RNA) where: Base-Base interactions energy: -442.437 where: short stacking energy: -172.452 Base-Backbone interact. energy: -0.001 local terms energy: -170.797613 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -604.902791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.902791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.041995 (E_RNA) where: Base-Base interactions energy: -444.712 where: short stacking energy: -173.721 Base-Backbone interact. energy: -0.005 local terms energy: -160.325646 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -47.832 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: 98 Temperature: 1.000000 Total energy: -596.383498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.383498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.474541 (E_RNA) where: Base-Base interactions energy: -433.821 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.134 local terms energy: -162.520064 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -50.357 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: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -594.075888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.075888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.521686 (E_RNA) where: Base-Base interactions energy: -439.003 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.001 local terms energy: -155.517408 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -589.009706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.009706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.425582 (E_RNA) where: Base-Base interactions energy: -433.358 where: short stacking energy: -165.099 Base-Backbone interact. energy: -0.001 local terms energy: -156.065906 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -557.182181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.182181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.424721 (E_RNA) where: Base-Base interactions energy: -415.089 where: short stacking energy: -154.432 Base-Backbone interact. energy: -1.347 local terms energy: -140.988721 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -560.261216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.261216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.760317 (E_RNA) where: Base-Base interactions energy: -409.578 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.292 local terms energy: -150.889973 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -49.117 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: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -510.278300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.278300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.352967 (E_RNA) where: Base-Base interactions energy: -378.361 where: short stacking energy: -142.810 Base-Backbone interact. energy: -0.369 local terms energy: -132.622521 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -495.680715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.680715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.795860 (E_RNA) where: Base-Base interactions energy: -379.545 where: short stacking energy: -149.739 Base-Backbone interact. energy: -0.043 local terms energy: -137.208097 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 21.115 (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: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -501.852147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.852147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.752168 (E_RNA) where: Base-Base interactions energy: -377.872 where: short stacking energy: -137.504 Base-Backbone interact. energy: 1.066 local terms energy: -125.946069 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -609.632476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.632476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.989049 (E_RNA) where: Base-Base interactions energy: -444.341 where: short stacking energy: -173.966 Base-Backbone interact. energy: -0.122 local terms energy: -165.525911 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -50.942 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: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -607.906743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.906743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.215723 (E_RNA) where: Base-Base interactions energy: -438.312 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.050 local terms energy: -169.853382 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -53.428 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: 99 Temperature: 1.000000 Total energy: -593.471350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.471350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.768417 (E_RNA) where: Base-Base interactions energy: -436.709 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.239 local terms energy: -157.672935 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -592.116728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.116728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.556877 (E_RNA) where: Base-Base interactions energy: -437.396 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.281 local terms energy: -154.880099 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -581.860358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.860358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.235354 (E_RNA) where: Base-Base interactions energy: -434.526 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.075 local terms energy: -149.449336 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -571.596319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.596319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.907068 (E_RNA) where: Base-Base interactions energy: -428.760 where: short stacking energy: -161.509 Base-Backbone interact. energy: -0.008 local terms energy: -143.139154 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -48.587 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: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -550.223090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.223090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.933503 (E_RNA) where: Base-Base interactions energy: -401.685 where: short stacking energy: -151.248 Base-Backbone interact. energy: -0.571 local terms energy: -148.677444 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -42.533 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: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -488.339020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.339020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.394246 (E_RNA) where: Base-Base interactions energy: -377.343 where: short stacking energy: -143.363 Base-Backbone interact. energy: -1.005 local terms energy: -132.046229 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 22.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -518.413764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.413764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.311056 (E_RNA) where: Base-Base interactions energy: -389.329 where: short stacking energy: -140.814 Base-Backbone interact. energy: 0.840 local terms energy: -130.821606 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -37.501 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: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -476.013700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.013700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.012655 (E_RNA) where: Base-Base interactions energy: -359.303 where: short stacking energy: -125.619 Base-Backbone interact. energy: 4.998 local terms energy: -122.707776 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -607.485766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.485766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.734444 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -174.045 Base-Backbone interact. energy: 0.552 local terms energy: -170.575404 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -52.334 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: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -605.555283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.555283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.975446 (E_RNA) where: Base-Base interactions energy: -443.685 where: short stacking energy: -173.156 Base-Backbone interact. energy: -0.000 local terms energy: -162.290096 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -592.807632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.807632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.986840 (E_RNA) where: Base-Base interactions energy: -436.529 where: short stacking energy: -170.351 Base-Backbone interact. energy: 0.154 local terms energy: -158.065553 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -590.658478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.658478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.834719 (E_RNA) where: Base-Base interactions energy: -441.746 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.002 local terms energy: -149.086656 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -577.898365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.898365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.319897 (E_RNA) where: Base-Base interactions energy: -431.536 where: short stacking energy: -170.202 Base-Backbone interact. energy: -0.012 local terms energy: -146.771712 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -49.108 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: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -583.692981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.692981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.984512 (E_RNA) where: Base-Base interactions energy: -434.474 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.000 local terms energy: -149.546577 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -555.656691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.656691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.086447 (E_RNA) where: Base-Base interactions energy: -407.605 where: short stacking energy: -151.340 Base-Backbone interact. energy: 0.316 local terms energy: -148.797388 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -484.820568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.820568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.268965 (E_RNA) where: Base-Base interactions energy: -372.435 where: short stacking energy: -140.440 Base-Backbone interact. energy: -0.001 local terms energy: -132.833054 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 20.448 (S_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: 100 Temperature: 1.300000 Total energy: -524.410842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.410842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.126021 (E_RNA) where: Base-Base interactions energy: -390.023 where: short stacking energy: -145.935 Base-Backbone interact. energy: 2.197 local terms energy: -137.300457 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -466.839756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.839756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.659264 (E_RNA) where: Base-Base interactions energy: -354.300 where: short stacking energy: -130.589 Base-Backbone interact. energy: -0.342 local terms energy: -118.017775 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -615.290950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.290950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.317325 (E_RNA) where: Base-Base interactions energy: -448.938 where: short stacking energy: -176.093 Base-Backbone interact. energy: -0.002 local terms energy: -167.343299 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -597.945749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.945749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.281684 (E_RNA) where: Base-Base interactions energy: -438.958 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.002 local terms energy: -161.085139 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -603.155487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.155487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.723434 (E_RNA) where: Base-Base interactions energy: -442.078 where: short stacking energy: -173.867 Base-Backbone interact. energy: -0.157 local terms energy: -161.489290 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -592.044061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.044061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.316122 (E_RNA) where: Base-Base interactions energy: -433.636 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.293 local terms energy: -158.387511 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -48.818 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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -578.912060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.912060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.152016 (E_RNA) where: Base-Base interactions energy: -426.646 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.042 local terms energy: -152.464073 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -571.840837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.840837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.146564 (E_RNA) where: Base-Base interactions energy: -413.517 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.042 local terms energy: -158.588162 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -558.944700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.944700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.128854 (E_RNA) where: Base-Base interactions energy: -423.896 where: short stacking energy: -157.480 Base-Backbone interact. energy: 5.392 local terms energy: -140.625593 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -519.392123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.392123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.606715 (E_RNA) where: Base-Base interactions energy: -390.603 where: short stacking energy: -139.904 Base-Backbone interact. energy: 0.609 local terms energy: -129.612686 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -465.955915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.955915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.441365 (E_RNA) where: Base-Base interactions energy: -371.118 where: short stacking energy: -144.821 Base-Backbone interact. energy: -0.010 local terms energy: -116.313285 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 21.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -491.351145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.351145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.807487 (E_RNA) where: Base-Base interactions energy: -375.082 where: short stacking energy: -132.079 Base-Backbone interact. energy: 1.704 local terms energy: -119.430192 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -10.321 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -610.273731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.273731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.402464 (E_RNA) where: Base-Base interactions energy: -445.702 where: short stacking energy: -171.485 Base-Backbone interact. energy: -0.157 local terms energy: -164.542986 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -596.617951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.617951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.063954 (E_RNA) where: Base-Base interactions energy: -423.741 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.001 local terms energy: -173.322142 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -603.681436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.681436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.944388 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.002 local terms energy: -172.154359 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -52.931 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -590.333900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.333900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.758518 (E_RNA) where: Base-Base interactions energy: -431.960 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.157 local terms energy: -158.641043 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -579.723875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.723875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.898924 (E_RNA) where: Base-Base interactions energy: -431.197 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.001 local terms energy: -149.036089 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -588.912185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.912185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.517555 (E_RNA) where: Base-Base interactions energy: -434.940 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.001 local terms energy: -154.576660 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -547.500030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.500030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.836664 (E_RNA) where: Base-Base interactions energy: -417.251 where: short stacking energy: -156.106 Base-Backbone interact. energy: -0.278 local terms energy: -131.509725 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -528.852205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.852205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.051665 (E_RNA) where: Base-Base interactions energy: -402.901 where: short stacking energy: -152.952 Base-Backbone interact. energy: 0.276 local terms energy: -126.426559 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -38.126 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: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -507.094379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.094379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.855406 (E_RNA) where: Base-Base interactions energy: -381.582 where: short stacking energy: -144.238 Base-Backbone interact. energy: 1.669 local terms energy: -127.943223 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -465.174995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.174995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.762065 (E_RNA) where: Base-Base interactions energy: -364.010 where: short stacking energy: -143.215 Base-Backbone interact. energy: -0.001 local terms energy: -120.751191 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 19.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -609.879879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.879879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.092428 (E_RNA) where: Base-Base interactions energy: -449.507 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.123 local terms energy: -160.461879 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -612.510634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.510634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.732799 (E_RNA) where: Base-Base interactions energy: -444.760 where: short stacking energy: -173.428 Base-Backbone interact. energy: -0.001 local terms energy: -167.972323 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -51.791 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: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -600.523140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.523140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.641271 (E_RNA) where: Base-Base interactions energy: -436.890 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.042 local terms energy: -163.709155 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -586.564429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.564429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.813634 (E_RNA) where: Base-Base interactions energy: -438.510 where: short stacking energy: -166.820 Base-Backbone interact. energy: 0.128 local terms energy: -148.431119 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -50.203 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: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -588.543197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.543197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.723990 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.287 local terms energy: -164.359580 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -51.532 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: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -583.295245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.295245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.538533 (E_RNA) where: Base-Base interactions energy: -426.712 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.156 local terms energy: -156.670354 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -559.307947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.307947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.730726 (E_RNA) where: Base-Base interactions energy: -421.118 where: short stacking energy: -160.353 Base-Backbone interact. energy: -1.005 local terms energy: -137.802349 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -504.041557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.041557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.305313 (E_RNA) where: Base-Base interactions energy: -372.307 where: short stacking energy: -137.179 Base-Backbone interact. energy: -0.589 local terms energy: -131.409724 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -516.856464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.856464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.392051 (E_RNA) where: Base-Base interactions energy: -389.110 where: short stacking energy: -145.210 Base-Backbone interact. energy: -1.278 local terms energy: -127.004005 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -36.647 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: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -475.623077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.623077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.658114 (E_RNA) where: Base-Base interactions energy: -364.186 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.591 local terms energy: -127.881094 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 17.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -618.714103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.714103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.084773 (E_RNA) where: Base-Base interactions energy: -444.483 where: short stacking energy: -174.706 Base-Backbone interact. energy: -0.122 local terms energy: -174.480361 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -607.923100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.923100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.135490 (E_RNA) where: Base-Base interactions energy: -448.447 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.001 local terms energy: -159.687853 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -599.636605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.636605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.804187 (E_RNA) where: Base-Base interactions energy: -441.277 where: short stacking energy: -175.193 Base-Backbone interact. energy: -0.001 local terms energy: -160.074680 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -588.468608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.468608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.586303 (E_RNA) where: Base-Base interactions energy: -429.274 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.002 local terms energy: -159.310297 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -594.063641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.063641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.301818 (E_RNA) where: Base-Base interactions energy: -431.069 where: short stacking energy: -171.851 Base-Backbone interact. energy: -0.001 local terms energy: -163.231768 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -587.361599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.361599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.766807 (E_RNA) where: Base-Base interactions energy: -426.992 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.122 local terms energy: -160.652409 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -548.922075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.922075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.520201 (E_RNA) where: Base-Base interactions energy: -405.477 where: short stacking energy: -153.563 Base-Backbone interact. energy: -0.758 local terms energy: -144.604623 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -517.582947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.582947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.121995 (E_RNA) where: Base-Base interactions energy: -386.494 where: short stacking energy: -142.562 Base-Backbone interact. energy: -0.000 local terms energy: -131.627941 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -478.617421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.617421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.853154 (E_RNA) where: Base-Base interactions energy: -365.881 where: short stacking energy: -141.515 Base-Backbone interact. energy: -0.597 local terms energy: -128.374469 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 16.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -495.278281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.278281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.557281 (E_RNA) where: Base-Base interactions energy: -370.880 where: short stacking energy: -134.007 Base-Backbone interact. energy: 0.035 local terms energy: -124.712788 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -33.016 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: 105 Temperature: 0.900000 Total energy: -611.348664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.348664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.623221 (E_RNA) where: Base-Base interactions energy: -438.500 where: short stacking energy: -169.278 Base-Backbone interact. energy: -0.000 local terms energy: -173.122487 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -607.546165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.546165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.070583 (E_RNA) where: Base-Base interactions energy: -444.126 where: short stacking energy: -170.980 Base-Backbone interact. energy: -0.002 local terms energy: -163.942988 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -604.914344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.914344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.223595 (E_RNA) where: Base-Base interactions energy: -438.152 where: short stacking energy: -173.158 Base-Backbone interact. energy: -0.002 local terms energy: -167.069427 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -51.744 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: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -590.429093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.429093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.612164 (E_RNA) where: Base-Base interactions energy: -436.414 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.042 local terms energy: -154.156658 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -48.802 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: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -593.500757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.500757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.771220 (E_RNA) where: Base-Base interactions energy: -436.213 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.005 local terms energy: -157.553667 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -52.343 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: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -556.778199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.778199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.384412 (E_RNA) where: Base-Base interactions energy: -413.593 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.258 local terms energy: -143.533472 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -583.806418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.806418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.127657 (E_RNA) where: Base-Base interactions energy: -428.918 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.459 local terms energy: -154.750386 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -523.332717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.332717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.228436 (E_RNA) where: Base-Base interactions energy: -386.310 where: short stacking energy: -144.982 Base-Backbone interact. energy: -0.965 local terms energy: -136.953244 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -499.711451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.711451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.393916 (E_RNA) where: Base-Base interactions energy: -380.150 where: short stacking energy: -149.310 Base-Backbone interact. energy: -0.004 local terms energy: -136.240590 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 16.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -489.141599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.141599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.224336 (E_RNA) where: Base-Base interactions energy: -366.209 where: short stacking energy: -137.558 Base-Backbone interact. energy: 0.824 local terms energy: -124.877206 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -611.052860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.052860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.230749 (E_RNA) where: Base-Base interactions energy: -448.122 where: short stacking energy: -173.175 Base-Backbone interact. energy: 0.019 local terms energy: -163.127378 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -611.973042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.973042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.148226 (E_RNA) where: Base-Base interactions energy: -449.940 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.575 local terms energy: -161.633731 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -49.838 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: 106 Temperature: 1.000000 Total energy: -600.244740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.244740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.492595 (E_RNA) where: Base-Base interactions energy: -435.659 where: short stacking energy: -173.217 Base-Backbone interact. energy: -0.006 local terms energy: -164.827550 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -598.271217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.271217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.675963 (E_RNA) where: Base-Base interactions energy: -433.365 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.001 local terms energy: -165.310408 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -586.757881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.757881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.962896 (E_RNA) where: Base-Base interactions energy: -437.729 where: short stacking energy: -171.322 Base-Backbone interact. energy: -0.002 local terms energy: -149.231802 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -49.405 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: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -535.999185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.999185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.475797 (E_RNA) where: Base-Base interactions energy: -387.514 where: short stacking energy: -140.634 Base-Backbone interact. energy: -0.496 local terms energy: -148.465308 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -43.551 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: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -543.054602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.054602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.563880 (E_RNA) where: Base-Base interactions energy: -400.845 where: short stacking energy: -154.595 Base-Backbone interact. energy: -1.735 local terms energy: -140.984073 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -577.837226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.837226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.122696 (E_RNA) where: Base-Base interactions energy: -427.488 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.459 local terms energy: -150.175892 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -49.438 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: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -485.061274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.061274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.822394 (E_RNA) where: Base-Base interactions energy: -373.540 where: short stacking energy: -139.841 Base-Backbone interact. energy: -0.002 local terms energy: -127.280561 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 15.761 (S_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: 106 Temperature: 1.350000 Total energy: -529.372901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.372901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.810017 (E_RNA) where: Base-Base interactions energy: -397.150 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.849 local terms energy: -131.810645 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -611.208460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.208460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.539452 (E_RNA) where: Base-Base interactions energy: -450.946 where: short stacking energy: -173.400 Base-Backbone interact. energy: -0.004 local terms energy: -160.589620 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -607.535145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.535145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.679086 (E_RNA) where: Base-Base interactions energy: -446.636 where: short stacking energy: -177.033 Base-Backbone interact. energy: -0.000 local terms energy: -161.042244 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -51.992 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: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -599.952951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.952951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.283034 (E_RNA) where: Base-Base interactions energy: -436.415 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.239 local terms energy: -163.628669 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -597.329700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.329700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.446343 (E_RNA) where: Base-Base interactions energy: -440.120 where: short stacking energy: -167.802 Base-Backbone interact. energy: -0.001 local terms energy: -157.324970 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -585.631992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.631992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.274597 (E_RNA) where: Base-Base interactions energy: -429.556 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.042 local terms energy: -156.676622 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -556.901754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.901754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.168355 (E_RNA) where: Base-Base interactions energy: -401.926 where: short stacking energy: -153.838 Base-Backbone interact. energy: -0.280 local terms energy: -154.961733 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -43.970 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: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -529.402915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.402915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.558571 (E_RNA) where: Base-Base interactions energy: -391.186 where: short stacking energy: -143.283 Base-Backbone interact. energy: 0.499 local terms energy: -138.871520 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -40.996 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: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -568.928130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.928130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.160524 (E_RNA) where: Base-Base interactions energy: -417.627 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.002 local terms energy: -151.531923 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -49.803 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: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -480.881955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.881955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.576023 (E_RNA) where: Base-Base interactions energy: -359.740 where: short stacking energy: -137.336 Base-Backbone interact. energy: -0.012 local terms energy: -139.823148 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 18.694 (S_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: 107 Temperature: 1.350000 Total energy: -501.210180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.210180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.900914 (E_RNA) where: Base-Base interactions energy: -362.932 where: short stacking energy: -141.048 Base-Backbone interact. energy: -0.588 local terms energy: -140.381740 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -615.240217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.240217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.310121 (E_RNA) where: Base-Base interactions energy: -445.128 where: short stacking energy: -172.975 Base-Backbone interact. energy: -0.001 local terms energy: -170.181131 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -53.063 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: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -606.822668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.822668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.961374 (E_RNA) where: Base-Base interactions energy: -439.418 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.007 local terms energy: -167.536786 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -49.264 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: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -603.340971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.340971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.476816 (E_RNA) where: Base-Base interactions energy: -437.993 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.001 local terms energy: -165.481922 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -598.725546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.725546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.979778 (E_RNA) where: Base-Base interactions energy: -440.133 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.001 local terms energy: -158.845871 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -581.563589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.563589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.989386 (E_RNA) where: Base-Base interactions energy: -419.284 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.001 local terms energy: -162.841032 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -552.857041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.857041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.329461 (E_RNA) where: Base-Base interactions energy: -414.670 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.478 local terms energy: -138.181465 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -575.817509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.817509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.803936 (E_RNA) where: Base-Base interactions energy: -425.363 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.212 local terms energy: -151.228247 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -51.118 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: 108 Temperature: 1.250000 Total energy: -521.389471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.389471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.976815 (E_RNA) where: Base-Base interactions energy: -379.995 where: short stacking energy: -140.874 Base-Backbone interact. energy: -1.212 local terms energy: -140.770214 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -509.621272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.621272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.460683 (E_RNA) where: Base-Base interactions energy: -382.971 where: short stacking energy: -149.076 Base-Backbone interact. energy: 0.102 local terms energy: -127.648454 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -477.177427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.177427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.851407 (E_RNA) where: Base-Base interactions energy: -372.345 where: short stacking energy: -148.936 Base-Backbone interact. energy: -0.002 local terms energy: -123.505366 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 18.674 (S_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: 109 Temperature: 0.900000 Total energy: -618.942833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.942833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.103887 (E_RNA) where: Base-Base interactions energy: -446.924 where: short stacking energy: -175.643 Base-Backbone interact. energy: -0.075 local terms energy: -172.104542 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -50.884 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: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -605.908846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.908846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.196475 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.003 local terms energy: -169.181984 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -51.094 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: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -594.797399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.797399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.002516 (E_RNA) where: Base-Base interactions energy: -445.072 where: short stacking energy: -173.955 Base-Backbone interact. energy: -0.247 local terms energy: -149.684242 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -50.572 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: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -585.115313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.115313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.332660 (E_RNA) where: Base-Base interactions energy: -439.695 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.005 local terms energy: -145.795225 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -595.664786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.664786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.750679 (E_RNA) where: Base-Base interactions energy: -437.410 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.005 local terms energy: -158.335719 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -581.061992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.061992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.293230 (E_RNA) where: Base-Base interactions energy: -430.398 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.006 local terms energy: -150.888833 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -47.189 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: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -551.238079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.238079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.925003 (E_RNA) where: Base-Base interactions energy: -403.170 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.086 local terms energy: -148.669139 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -519.250614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.250614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.921922 (E_RNA) where: Base-Base interactions energy: -375.670 where: short stacking energy: -140.326 Base-Backbone interact. energy: -1.003 local terms energy: -143.248890 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -40.843 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: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -511.056645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.056645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.644257 (E_RNA) where: Base-Base interactions energy: -392.039 where: short stacking energy: -146.595 Base-Backbone interact. energy: 1.943 local terms energy: -121.548892 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -38.321 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: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -477.830203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.830203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.574942 (E_RNA) where: Base-Base interactions energy: -374.308 where: short stacking energy: -141.868 Base-Backbone interact. energy: -0.004 local terms energy: -121.262596 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 17.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -618.360349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.360349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.713162 (E_RNA) where: Base-Base interactions energy: -449.202 where: short stacking energy: -175.611 Base-Backbone interact. energy: -0.002 local terms energy: -169.508338 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -626.990987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.990987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.170730 (E_RNA) where: Base-Base interactions energy: -451.246 where: short stacking energy: -177.261 Base-Backbone interact. energy: -0.001 local terms energy: -175.923644 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -52.749 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: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -601.420537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.420537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.602568 (E_RNA) where: Base-Base interactions energy: -441.114 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.241 local terms energy: -160.247263 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -587.327202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.327202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.453179 (E_RNA) where: Base-Base interactions energy: -436.836 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.005 local terms energy: -150.612010 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -586.029885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.029885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.635291 (E_RNA) where: Base-Base interactions energy: -419.287 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.240 local terms energy: -167.108523 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -574.396769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.396769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.857978 (E_RNA) where: Base-Base interactions energy: -426.915 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.001 local terms energy: -147.941770 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -524.457053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.457053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.626501 (E_RNA) where: Base-Base interactions energy: -387.867 where: short stacking energy: -147.299 Base-Backbone interact. energy: 0.498 local terms energy: -137.257942 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -40.945 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: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -540.891768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.891768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.167416 (E_RNA) where: Base-Base interactions energy: -411.216 where: short stacking energy: -155.862 Base-Backbone interact. energy: -1.131 local terms energy: -128.821226 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -517.291345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.291345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.642334 (E_RNA) where: Base-Base interactions energy: -379.967 where: short stacking energy: -142.228 Base-Backbone interact. energy: 1.487 local terms energy: -140.182232 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -484.466854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.466854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.818702 (E_RNA) where: Base-Base interactions energy: -369.239 where: short stacking energy: -141.448 Base-Backbone interact. energy: -0.007 local terms energy: -132.573402 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 17.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -605.169262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.169262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.473688 (E_RNA) where: Base-Base interactions energy: -441.703 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.027 local terms energy: -163.742935 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -600.421227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.421227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.547789 (E_RNA) where: Base-Base interactions energy: -440.127 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.009 local terms energy: -160.411547 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -591.426853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.426853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.642658 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.001 local terms energy: -160.664411 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -591.680346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.680346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.156659 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -167.399 Base-Backbone interact. energy: -0.132 local terms energy: -162.446432 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -586.586854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.586854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.761184 (E_RNA) where: Base-Base interactions energy: -440.062 where: short stacking energy: -174.499 Base-Backbone interact. energy: -0.300 local terms energy: -146.398738 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -51.491 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: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -589.647201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.647201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.743298 (E_RNA) where: Base-Base interactions energy: -430.810 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.001 local terms energy: -158.932303 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -50.622 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: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -531.334483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.334483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.731935 (E_RNA) where: Base-Base interactions energy: -395.291 where: short stacking energy: -149.631 Base-Backbone interact. energy: -0.290 local terms energy: -136.151148 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -550.213557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.213557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.592277 (E_RNA) where: Base-Base interactions energy: -406.940 where: short stacking energy: -151.295 Base-Backbone interact. energy: -0.345 local terms energy: -143.765305 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -503.965587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.965587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.432567 (E_RNA) where: Base-Base interactions energy: -378.592 where: short stacking energy: -144.263 Base-Backbone interact. energy: -0.474 local terms energy: -127.369709 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -488.764734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.764734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.144991 (E_RNA) where: Base-Base interactions energy: -374.178 where: short stacking energy: -143.923 Base-Backbone interact. energy: -0.021 local terms energy: -132.945992 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 18.380 (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: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -612.143709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.143709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.331633 (E_RNA) where: Base-Base interactions energy: -449.365 where: short stacking energy: -172.594 Base-Backbone interact. energy: -0.000 local terms energy: -162.966352 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -608.868891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.868891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.915852 (E_RNA) where: Base-Base interactions energy: -450.489 where: short stacking energy: -172.482 Base-Backbone interact. energy: -0.003 local terms energy: -158.424258 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -604.090827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.090827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.372587 (E_RNA) where: Base-Base interactions energy: -439.695 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.001 local terms energy: -165.165277 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -580.764539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.764539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958424 (E_RNA) where: Base-Base interactions energy: -434.723 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.004 local terms energy: -146.231793 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -586.180546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.180546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.395129 (E_RNA) where: Base-Base interactions energy: -427.009 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.001 local terms energy: -159.384456 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -49.631 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: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -581.252354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.252354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.649714 (E_RNA) where: Base-Base interactions energy: -423.969 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.002 local terms energy: -157.678836 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -552.853922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.853922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.177082 (E_RNA) where: Base-Base interactions energy: -416.300 where: short stacking energy: -153.459 Base-Backbone interact. energy: 0.713 local terms energy: -137.589683 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -524.782310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.782310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.377342 (E_RNA) where: Base-Base interactions energy: -395.766 where: short stacking energy: -141.821 Base-Backbone interact. energy: 0.886 local terms energy: -130.497592 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -493.965392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.965392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.852238 (E_RNA) where: Base-Base interactions energy: -371.992 where: short stacking energy: -140.322 Base-Backbone interact. energy: 2.038 local terms energy: -128.851173 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -492.759690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.759690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.152934 (E_RNA) where: Base-Base interactions energy: -371.376 where: short stacking energy: -144.666 Base-Backbone interact. energy: -0.302 local terms energy: -142.475495 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 21.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -616.893929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.893929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.064132 (E_RNA) where: Base-Base interactions energy: -454.448 where: short stacking energy: -175.981 Base-Backbone interact. energy: -0.002 local terms energy: -164.136693 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -596.202562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.202562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.461940 (E_RNA) where: Base-Base interactions energy: -440.429 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.006 local terms energy: -156.026676 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -595.935110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.935110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.171063 (E_RNA) where: Base-Base interactions energy: -439.023 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.158 local terms energy: -156.989107 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -48.232 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: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -593.918252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.918252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.319558 (E_RNA) where: Base-Base interactions energy: -437.789 where: short stacking energy: -170.750 Base-Backbone interact. energy: -0.002 local terms energy: -156.528385 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -49.838 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: 113 Temperature: 1.100000 Total energy: -587.040520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.040520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.455469 (E_RNA) where: Base-Base interactions energy: -431.602 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.010 local terms energy: -155.843519 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -569.684803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.684803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.229912 (E_RNA) where: Base-Base interactions energy: -418.115 where: short stacking energy: -165.924 Base-Backbone interact. energy: 0.414 local terms energy: -152.528632 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -49.956 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: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -543.692626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.692626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.031844 (E_RNA) where: Base-Base interactions energy: -412.432 where: short stacking energy: -152.250 Base-Backbone interact. energy: -0.673 local terms energy: -130.926556 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -518.270616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.270616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.012010 (E_RNA) where: Base-Base interactions energy: -384.224 where: short stacking energy: -144.889 Base-Backbone interact. energy: 0.583 local terms energy: -135.370945 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -494.340425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.340425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.861691 (E_RNA) where: Base-Base interactions energy: -364.430 where: short stacking energy: -134.414 Base-Backbone interact. energy: -0.696 local terms energy: -133.619398 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -484.642097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.642097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.043076 (E_RNA) where: Base-Base interactions energy: -364.678 where: short stacking energy: -147.195 Base-Backbone interact. energy: -0.002 local terms energy: -139.362958 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 19.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -605.130895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.130895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.226040 (E_RNA) where: Base-Base interactions energy: -446.520 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.000 local terms energy: -158.705525 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -604.979710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.979710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.235810 (E_RNA) where: Base-Base interactions energy: -438.805 where: short stacking energy: -165.912 Base-Backbone interact. energy: 0.362 local terms energy: -166.874949 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -606.605726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.605726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.694046 (E_RNA) where: Base-Base interactions energy: -447.046 where: short stacking energy: -174.574 Base-Backbone interact. energy: -0.001 local terms energy: -159.647440 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -49.864 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: 114 Temperature: 1.050000 Total energy: -592.239659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.239659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.247065 (E_RNA) where: Base-Base interactions energy: -443.079 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.001 local terms energy: -149.166289 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -580.122178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.122178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.303344 (E_RNA) where: Base-Base interactions energy: -421.491 where: short stacking energy: -171.070 Base-Backbone interact. energy: -0.001 local terms energy: -158.810809 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -47.590 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: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -562.527922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.527922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.915807 (E_RNA) where: Base-Base interactions energy: -414.688 where: short stacking energy: -153.884 Base-Backbone interact. energy: -0.123 local terms energy: -148.104467 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -559.834505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.834505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.389685 (E_RNA) where: Base-Base interactions energy: -415.430 where: short stacking energy: -159.105 Base-Backbone interact. energy: -1.437 local terms energy: -143.703494 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -516.136376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.136376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.802522 (E_RNA) where: Base-Base interactions energy: -386.376 where: short stacking energy: -146.632 Base-Backbone interact. energy: -0.448 local terms energy: -129.978509 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -40.017 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: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -489.910483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.910483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.368854 (E_RNA) where: Base-Base interactions energy: -387.823 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.009 local terms energy: -120.537128 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: 18.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -501.164182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.164182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.151726 (E_RNA) where: Base-Base interactions energy: -371.875 where: short stacking energy: -142.836 Base-Backbone interact. energy: 0.257 local terms energy: -131.035124 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -606.541278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.541278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.099845 (E_RNA) where: Base-Base interactions energy: -436.177 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.000 local terms energy: -170.922677 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -50.040 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: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -603.233503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.233503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.386651 (E_RNA) where: Base-Base interactions energy: -443.541 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.007 local terms energy: -159.838609 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -600.993592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.993592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.137266 (E_RNA) where: Base-Base interactions energy: -448.750 where: short stacking energy: -176.287 Base-Backbone interact. energy: 2.515 local terms energy: -155.349530 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -53.712 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -593.724045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.724045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.802339 (E_RNA) where: Base-Base interactions energy: -439.903 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.000 local terms energy: -153.898982 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -47.627 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: 115 Temperature: 1.100000 Total energy: -575.119467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.119467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.339279 (E_RNA) where: Base-Base interactions energy: -418.124 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.001 local terms energy: -157.213576 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -46.994 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: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -567.582541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.582541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.953505 (E_RNA) where: Base-Base interactions energy: -420.674 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.123 local terms energy: -147.155686 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -549.987915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.987915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.491081 (E_RNA) where: Base-Base interactions energy: -412.144 where: short stacking energy: -153.379 Base-Backbone interact. energy: -1.706 local terms energy: -136.641605 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -530.157108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.157108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.576931 (E_RNA) where: Base-Base interactions energy: -397.172 where: short stacking energy: -145.816 Base-Backbone interact. energy: 1.601 local terms energy: -135.005328 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -41.769 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: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -465.802171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.802171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.183623 (E_RNA) where: Base-Base interactions energy: -345.702 where: short stacking energy: -129.770 Base-Backbone interact. energy: -0.021 local terms energy: -138.461208 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 18.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -516.293989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.293989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.952341 (E_RNA) where: Base-Base interactions energy: -389.672 where: short stacking energy: -140.575 Base-Backbone interact. energy: -0.285 local terms energy: -128.738425 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -612.420145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.420145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.510849 (E_RNA) where: Base-Base interactions energy: -450.191 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.000 local terms energy: -162.319866 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -602.707641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.707641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.866483 (E_RNA) where: Base-Base interactions energy: -443.992 where: short stacking energy: -171.162 Base-Backbone interact. energy: -0.303 local terms energy: -158.935102 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -599.214199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.214199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.555013 (E_RNA) where: Base-Base interactions energy: -442.778 where: short stacking energy: -169.627 Base-Backbone interact. energy: 0.048 local terms energy: -156.825775 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.628 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: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -589.244138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.244138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.416649 (E_RNA) where: Base-Base interactions energy: -431.328 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.001 local terms energy: -158.087124 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -570.840254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.840254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.165983 (E_RNA) where: Base-Base interactions energy: -421.341 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.003 local terms energy: -149.822850 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -569.314559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.314559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.631904 (E_RNA) where: Base-Base interactions energy: -421.993 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.156 local terms energy: -147.482820 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.539 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: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -547.246545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.246545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.172408 (E_RNA) where: Base-Base interactions energy: -403.061 where: short stacking energy: -149.403 Base-Backbone interact. energy: -0.405 local terms energy: -144.705711 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -45.674 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: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -523.565980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.565980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.236179 (E_RNA) where: Base-Base interactions energy: -389.370 where: short stacking energy: -145.970 Base-Backbone interact. energy: 1.745 local terms energy: -136.611578 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -37.856 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: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -507.995399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.995399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.442254 (E_RNA) where: Base-Base interactions energy: -380.720 where: short stacking energy: -140.025 Base-Backbone interact. energy: 0.549 local terms energy: -128.400036 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -467.457356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.457356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.275330 (E_RNA) where: Base-Base interactions energy: -357.858 where: short stacking energy: -138.609 Base-Backbone interact. energy: -0.075 local terms energy: -130.343120 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 20.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -611.132104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.132104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.205935 (E_RNA) where: Base-Base interactions energy: -445.825 where: short stacking energy: -172.509 Base-Backbone interact. energy: -0.001 local terms energy: -165.379792 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -50.620 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: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -604.543892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.543892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.803200 (E_RNA) where: Base-Base interactions energy: -446.376 where: short stacking energy: -176.268 Base-Backbone interact. energy: -0.043 local terms energy: -158.384520 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -597.366089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.366089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.505509 (E_RNA) where: Base-Base interactions energy: -443.789 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.035 local terms energy: -154.912764 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -589.633623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.633623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.684467 (E_RNA) where: Base-Base interactions energy: -438.407 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.010 local terms energy: -151.267661 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -589.377543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.377543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.985855 (E_RNA) where: Base-Base interactions energy: -432.950 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.003 local terms energy: -157.032679 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -551.472135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.472135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.658831 (E_RNA) where: Base-Base interactions energy: -421.340 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.376 local terms energy: -129.942732 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -40.379 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: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -561.824369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.824369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.067048 (E_RNA) where: Base-Base interactions energy: -419.591 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.004 local terms energy: -143.562364 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -513.486809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.486809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.156017 (E_RNA) where: Base-Base interactions energy: -387.200 where: short stacking energy: -147.732 Base-Backbone interact. energy: 0.958 local terms energy: -127.913775 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -40.640 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: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -503.889800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.889800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.626568 (E_RNA) where: Base-Base interactions energy: -381.436 where: short stacking energy: -138.552 Base-Backbone interact. energy: 3.733 local terms energy: -127.922839 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -455.784369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.784369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.470981 (E_RNA) where: Base-Base interactions energy: -339.761 where: short stacking energy: -125.016 Base-Backbone interact. energy: -0.080 local terms energy: -133.629850 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 17.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -608.424315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.424315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.691501 (E_RNA) where: Base-Base interactions energy: -441.208 where: short stacking energy: -174.679 Base-Backbone interact. energy: -0.001 local terms energy: -167.483257 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -50.066 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: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -602.497650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.497650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.610740 (E_RNA) where: Base-Base interactions energy: -435.138 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.122 local terms energy: -167.350124 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -600.928267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.928267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.095175 (E_RNA) where: Base-Base interactions energy: -440.940 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.002 local terms energy: -160.153936 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -50.019 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: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -591.369028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.369028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.628239 (E_RNA) where: Base-Base interactions energy: -433.658 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.006 local terms energy: -157.964455 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -50.249 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: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -563.337377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.337377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.785448 (E_RNA) where: Base-Base interactions energy: -419.816 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.329 local terms energy: -143.640744 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -41.788 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: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -584.203174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.203174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.372172 (E_RNA) where: Base-Base interactions energy: -432.500 where: short stacking energy: -172.186 Base-Backbone interact. energy: -0.002 local terms energy: -151.870784 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -562.147001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.147001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.498872 (E_RNA) where: Base-Base interactions energy: -413.777 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.005 local terms energy: -148.716738 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -48.911 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: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -495.205932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.205932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.184994 (E_RNA) where: Base-Base interactions energy: -361.955 where: short stacking energy: -133.170 Base-Backbone interact. energy: -0.147 local terms energy: -134.082505 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -523.552280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.552280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.341915 (E_RNA) where: Base-Base interactions energy: -391.853 where: short stacking energy: -146.751 Base-Backbone interact. energy: -0.816 local terms energy: -131.673131 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -467.341269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.341269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.286818 (E_RNA) where: Base-Base interactions energy: -359.579 where: short stacking energy: -135.230 Base-Backbone interact. energy: 1.348 local terms energy: -127.056307 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 17.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -611.770481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.770481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.961301 (E_RNA) where: Base-Base interactions energy: -446.654 where: short stacking energy: -173.244 Base-Backbone interact. energy: -0.000 local terms energy: -165.307387 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -608.046244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.046244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.224566 (E_RNA) where: Base-Base interactions energy: -447.110 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.001 local terms energy: -161.114431 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -593.618988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.618988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.885235 (E_RNA) where: Base-Base interactions energy: -432.796 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.039 local terms energy: -161.049866 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -574.315486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.315486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.667147 (E_RNA) where: Base-Base interactions energy: -426.782 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.547 local terms energy: -147.338089 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -581.652094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.652094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.937752 (E_RNA) where: Base-Base interactions energy: -425.798 where: short stacking energy: -161.256 Base-Backbone interact. energy: 0.253 local terms energy: -156.393135 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -571.503890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.503890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.019650 (E_RNA) where: Base-Base interactions energy: -424.187 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.625 local terms energy: -147.208221 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -569.793661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.793661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164826 (E_RNA) where: Base-Base interactions energy: -409.730 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.316 local terms energy: -160.118454 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -48.598 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: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -511.805147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.805147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.413834 (E_RNA) where: Base-Base interactions energy: -386.879 where: short stacking energy: -148.107 Base-Backbone interact. energy: 0.537 local terms energy: -126.072400 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -505.684595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.684595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.272380 (E_RNA) where: Base-Base interactions energy: -378.006 where: short stacking energy: -142.642 Base-Backbone interact. energy: 4.927 local terms energy: -133.193341 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -39.139 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: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -464.883320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.883320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.960212 (E_RNA) where: Base-Base interactions energy: -352.880 where: short stacking energy: -136.127 Base-Backbone interact. energy: -0.028 local terms energy: -133.052699 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 21.077 (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: 120 Temperature: 0.900000 Total energy: -619.733188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.733188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.911833 (E_RNA) where: Base-Base interactions energy: -449.936 where: short stacking energy: -175.497 Base-Backbone interact. energy: -0.239 local terms energy: -169.736938 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -603.812353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.812353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.902586 (E_RNA) where: Base-Base interactions energy: -446.038 where: short stacking energy: -176.161 Base-Backbone interact. energy: -0.000 local terms energy: -157.863770 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -596.903270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.903270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.083291 (E_RNA) where: Base-Base interactions energy: -440.499 where: short stacking energy: -175.697 Base-Backbone interact. energy: -0.001 local terms energy: -157.068026 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -567.202261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.202261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.760530 (E_RNA) where: Base-Base interactions energy: -414.600 where: short stacking energy: -151.695 Base-Backbone interact. energy: -1.174 local terms energy: -151.987325 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -44.165 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: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -576.882886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.882886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.214845 (E_RNA) where: Base-Base interactions energy: -422.675 where: short stacking energy: -159.950 Base-Backbone interact. energy: -0.001 local terms energy: -154.539181 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -582.074421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.074421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.176155 (E_RNA) where: Base-Base interactions energy: -427.121 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.004 local terms energy: -155.051566 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -46.747 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: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -531.731350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.731350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.302263 (E_RNA) where: Base-Base interactions energy: -396.281 where: short stacking energy: -149.828 Base-Backbone interact. energy: 7.080 local terms energy: -143.357113 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -554.116573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.116573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.608644 (E_RNA) where: Base-Base interactions energy: -410.052 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.614 local terms energy: -143.942567 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -504.712375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.712375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.549828 (E_RNA) where: Base-Base interactions energy: -371.928 where: short stacking energy: -135.478 Base-Backbone interact. energy: -0.347 local terms energy: -134.274625 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 1.837 (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: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -473.700094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.700094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.022552 (E_RNA) where: Base-Base interactions energy: -366.193 where: short stacking energy: -139.852 Base-Backbone interact. energy: -0.006 local terms energy: -126.823177 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 19.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -616.270439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.270439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.435574 (E_RNA) where: Base-Base interactions energy: -448.564 where: short stacking energy: -174.236 Base-Backbone interact. energy: -0.001 local terms energy: -167.870859 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -49.723 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: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -600.170444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.170444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.488671 (E_RNA) where: Base-Base interactions energy: -438.061 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.418 local terms energy: -162.009018 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -47.924 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: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -599.626823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.626823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.109388 (E_RNA) where: Base-Base interactions energy: -436.205 where: short stacking energy: -172.563 Base-Backbone interact. energy: -0.240 local terms energy: -163.664741 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -48.871 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: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -585.112699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.112699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.186146 (E_RNA) where: Base-Base interactions energy: -426.339 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.011 local terms energy: -158.836101 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -49.413 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: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -562.162601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.162601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.382147 (E_RNA) where: Base-Base interactions energy: -408.173 where: short stacking energy: -146.900 Base-Backbone interact. energy: -0.602 local terms energy: -154.607162 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -582.974579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.974579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.132814 (E_RNA) where: Base-Base interactions energy: -423.819 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.001 local terms energy: -159.312880 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.095 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: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -527.287561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.287561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.140318 (E_RNA) where: Base-Base interactions energy: -398.093 where: short stacking energy: -148.843 Base-Backbone interact. energy: 0.148 local terms energy: -130.533383 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -567.474722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.474722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.926437 (E_RNA) where: Base-Base interactions energy: -416.793 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.014 local terms energy: -151.118950 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -49.355 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: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -499.519448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.519448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.084767 (E_RNA) where: Base-Base interactions energy: -387.981 where: short stacking energy: -141.697 Base-Backbone interact. energy: -1.291 local terms energy: -110.813198 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -37.052 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: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -460.544728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.544728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.570656 (E_RNA) where: Base-Base interactions energy: -354.063 where: short stacking energy: -137.441 Base-Backbone interact. energy: -0.636 local terms energy: -124.871739 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 19.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -616.012537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.012537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.131071 (E_RNA) where: Base-Base interactions energy: -445.724 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.000 local terms energy: -170.407124 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -611.629218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.629218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.741511 (E_RNA) where: Base-Base interactions energy: -447.027 where: short stacking energy: -176.274 Base-Backbone interact. energy: -0.157 local terms energy: -164.557599 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -51.388 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: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -600.442758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.442758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.570048 (E_RNA) where: Base-Base interactions energy: -442.595 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.006 local terms energy: -157.969113 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -52.183 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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -591.601689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.601689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.649917 (E_RNA) where: Base-Base interactions energy: -435.193 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.002 local terms energy: -156.455402 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -589.816126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.816126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.107122 (E_RNA) where: Base-Base interactions energy: -434.025 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.413 local terms energy: -155.669600 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -555.156051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.156051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.636001 (E_RNA) where: Base-Base interactions energy: -410.977 where: short stacking energy: -151.825 Base-Backbone interact. energy: -0.924 local terms energy: -143.734811 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -42.958 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: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -565.189734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.189734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.698883 (E_RNA) where: Base-Base interactions energy: -422.406 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.003 local terms energy: -143.290419 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -519.447757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.447757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.837727 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -147.362 Base-Backbone interact. energy: -0.141 local terms energy: -121.821298 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -497.415933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.415933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.152109 (E_RNA) where: Base-Base interactions energy: -372.521 where: short stacking energy: -139.633 Base-Backbone interact. energy: -0.676 local terms energy: -125.954523 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -446.452031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.452031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.079126 (E_RNA) where: Base-Base interactions energy: -348.428 where: short stacking energy: -133.792 Base-Backbone interact. energy: 2.777 local terms energy: -123.427844 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 22.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -610.089551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.089551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.266494 (E_RNA) where: Base-Base interactions energy: -449.030 where: short stacking energy: -176.105 Base-Backbone interact. energy: -0.238 local terms energy: -160.998543 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -52.013 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: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -596.326116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.326116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.670476 (E_RNA) where: Base-Base interactions energy: -431.988 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.186 local terms energy: -164.496617 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -594.636070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.636070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.642028 (E_RNA) where: Base-Base interactions energy: -437.316 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.002 local terms energy: -157.324682 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -580.728525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.728525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.828984 (E_RNA) where: Base-Base interactions energy: -432.656 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.002 local terms energy: -148.170957 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -48.458 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: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -579.054378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.054378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.248126 (E_RNA) where: Base-Base interactions energy: -437.289 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.030 local terms energy: -141.929051 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -579.386848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.386848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.703808 (E_RNA) where: Base-Base interactions energy: -422.994 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.046 local terms energy: -156.664239 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -51.574 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: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -551.289561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.289561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.532832 (E_RNA) where: Base-Base interactions energy: -414.961 where: short stacking energy: -156.306 Base-Backbone interact. energy: -0.960 local terms energy: -135.612171 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -535.016070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.016070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.687897 (E_RNA) where: Base-Base interactions energy: -380.392 where: short stacking energy: -137.651 Base-Backbone interact. energy: -0.750 local terms energy: -154.546299 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -486.066263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.066263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.945606 (E_RNA) where: Base-Base interactions energy: -366.029 where: short stacking energy: -133.783 Base-Backbone interact. energy: -1.104 local terms energy: -125.081180 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -444.372405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.372405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.796109 (E_RNA) where: Base-Base interactions energy: -341.312 where: short stacking energy: -124.609 Base-Backbone interact. energy: -0.531 local terms energy: -123.952425 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 21.424 (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: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -614.790158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.790158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.979406 (E_RNA) where: Base-Base interactions energy: -451.412 where: short stacking energy: -175.062 Base-Backbone interact. energy: -0.332 local terms energy: -163.235856 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -600.649326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.649326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.776688 (E_RNA) where: Base-Base interactions energy: -440.360 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.001 local terms energy: -160.415311 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -591.956042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.956042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.167470 (E_RNA) where: Base-Base interactions energy: -430.652 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.001 local terms energy: -161.514353 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -592.154717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.154717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.432773 (E_RNA) where: Base-Base interactions energy: -434.868 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.000 local terms energy: -157.564643 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -586.478117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.478117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.735327 (E_RNA) where: Base-Base interactions energy: -427.603 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.002 local terms energy: -159.130745 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -580.229824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.229824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.499070 (E_RNA) where: Base-Base interactions energy: -430.248 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.001 local terms energy: -150.249427 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -532.996589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.996589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.908910 (E_RNA) where: Base-Base interactions energy: -398.655 where: short stacking energy: -148.206 Base-Backbone interact. energy: -0.088 local terms energy: -136.165571 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -541.994319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.994319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.175739 (E_RNA) where: Base-Base interactions energy: -413.449 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.749 local terms energy: -127.977948 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -43.979 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: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -494.514954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.514954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.274192 (E_RNA) where: Base-Base interactions energy: -374.183 where: short stacking energy: -143.611 Base-Backbone interact. energy: 2.291 local terms energy: -128.572425 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -454.782705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.782705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.656437 (E_RNA) where: Base-Base interactions energy: -337.447 where: short stacking energy: -131.868 Base-Backbone interact. energy: -0.237 local terms energy: -138.972087 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 21.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -615.062570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.062570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.088272 (E_RNA) where: Base-Base interactions energy: -452.005 where: short stacking energy: -177.169 Base-Backbone interact. energy: -0.001 local terms energy: -163.082620 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -48.315 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: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -599.251193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.251193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.614514 (E_RNA) where: Base-Base interactions energy: -437.799 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.001 local terms energy: -161.814770 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -50.440 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: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -595.734862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.734862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.980262 (E_RNA) where: Base-Base interactions energy: -435.180 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.004 local terms energy: -160.796003 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -591.069458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.069458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.153291 (E_RNA) where: Base-Base interactions energy: -440.729 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.004 local terms energy: -150.421084 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -49.468 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: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -590.034552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.034552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.280745 (E_RNA) where: Base-Base interactions energy: -437.650 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.000 local terms energy: -152.630301 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -51.974 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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -547.829940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.829940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.153518 (E_RNA) where: Base-Base interactions energy: -402.068 where: short stacking energy: -149.613 Base-Backbone interact. energy: -0.417 local terms energy: -145.668209 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -41.154 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: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -562.171945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.171945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.556003 (E_RNA) where: Base-Base interactions energy: -413.733 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.248 local terms energy: -148.574050 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -546.824874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.824874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.241853 (E_RNA) where: Base-Base interactions energy: -405.981 where: short stacking energy: -151.702 Base-Backbone interact. energy: 0.770 local terms energy: -142.031135 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -502.466126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.466126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.720027 (E_RNA) where: Base-Base interactions energy: -373.664 where: short stacking energy: -142.387 Base-Backbone interact. energy: 4.416 local terms energy: -134.472202 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -456.517294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.517294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.030642 (E_RNA) where: Base-Base interactions energy: -340.743 where: short stacking energy: -137.588 Base-Backbone interact. energy: -0.038 local terms energy: -133.249868 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 17.513 (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: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -612.697430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.697430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.106622 (E_RNA) where: Base-Base interactions energy: -444.598 where: short stacking energy: -175.254 Base-Backbone interact. energy: -0.003 local terms energy: -168.506058 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -601.792394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.792394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.029538 (E_RNA) where: Base-Base interactions energy: -447.658 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.002 local terms energy: -154.369738 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -49.271 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: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -597.352786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.352786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.372035 (E_RNA) where: Base-Base interactions energy: -443.396 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.002 local terms energy: -153.974435 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -48.750 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: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -595.408965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.408965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.672302 (E_RNA) where: Base-Base interactions energy: -435.315 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.002 local terms energy: -160.355014 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.562 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: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -585.946792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.946792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.534063 (E_RNA) where: Base-Base interactions energy: -428.674 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.023 local terms energy: -157.837210 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -51.211 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: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -535.993888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.993888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.350548 (E_RNA) where: Base-Base interactions energy: -398.018 where: short stacking energy: -152.070 Base-Backbone interact. energy: -0.696 local terms energy: -137.636619 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -565.341698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.341698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.473857 (E_RNA) where: Base-Base interactions energy: -416.595 where: short stacking energy: -160.062 Base-Backbone interact. energy: -0.280 local terms energy: -148.599015 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -544.825469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.825469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.477994 (E_RNA) where: Base-Base interactions energy: -409.755 where: short stacking energy: -154.332 Base-Backbone interact. energy: -1.357 local terms energy: -134.366013 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -42.541 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: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -463.714874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.714874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.465102 (E_RNA) where: Base-Base interactions energy: -360.311 where: short stacking energy: -141.661 Base-Backbone interact. energy: -0.313 local terms energy: -119.841346 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 16.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -508.775960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.775960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.880599 (E_RNA) where: Base-Base interactions energy: -377.529 where: short stacking energy: -136.942 Base-Backbone interact. energy: -0.104 local terms energy: -135.247637 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -611.813926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.813926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.106789 (E_RNA) where: Base-Base interactions energy: -443.369 where: short stacking energy: -175.210 Base-Backbone interact. energy: -0.000 local terms energy: -169.697788 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -609.409009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.409009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.658746 (E_RNA) where: Base-Base interactions energy: -443.090 where: short stacking energy: -171.945 Base-Backbone interact. energy: -0.041 local terms energy: -166.527857 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -596.421067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.421067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.604077 (E_RNA) where: Base-Base interactions energy: -443.016 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.027 local terms energy: -153.560937 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -590.515758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.515758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.046552 (E_RNA) where: Base-Base interactions energy: -428.202 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.001 local terms energy: -162.843910 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -580.738876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.738876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.271379 (E_RNA) where: Base-Base interactions energy: -425.801 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.421 local terms energy: -155.049150 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -49.646 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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -575.445456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.445456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.871656 (E_RNA) where: Base-Base interactions energy: -417.392 where: short stacking energy: -155.691 Base-Backbone interact. energy: -0.002 local terms energy: -158.477514 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -47.919 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: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -514.850133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.850133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.640986 (E_RNA) where: Base-Base interactions energy: -379.983 where: short stacking energy: -140.434 Base-Backbone interact. energy: 0.480 local terms energy: -137.137167 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 1.791 (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: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -549.182393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.182393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.643772 (E_RNA) where: Base-Base interactions energy: -412.616 where: short stacking energy: -153.550 Base-Backbone interact. energy: -0.854 local terms energy: -136.174156 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -466.021154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.021154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.305040 (E_RNA) where: Base-Base interactions energy: -349.546 where: short stacking energy: -131.749 Base-Backbone interact. energy: -0.237 local terms energy: -132.521994 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 16.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -480.163869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.163869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.087404 (E_RNA) where: Base-Base interactions energy: -363.893 where: short stacking energy: -129.850 Base-Backbone interact. energy: 2.440 local terms energy: -121.634882 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -613.274374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.274374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.337987 (E_RNA) where: Base-Base interactions energy: -450.201 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.042 local terms energy: -163.095276 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -604.271463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.271463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.613752 (E_RNA) where: Base-Base interactions energy: -441.127 where: short stacking energy: -176.949 Base-Backbone interact. energy: -0.047 local terms energy: -165.553135 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -605.693197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.693197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.842561 (E_RNA) where: Base-Base interactions energy: -438.741 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.002 local terms energy: -167.099031 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -51.771 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: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -595.231453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.231453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.409242 (E_RNA) where: Base-Base interactions energy: -429.184 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.363 local terms energy: -165.862323 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -50.245 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: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -585.381960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.381960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.069996 (E_RNA) where: Base-Base interactions energy: -428.597 where: short stacking energy: -169.119 Base-Backbone interact. energy: -0.048 local terms energy: -157.425568 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -579.648259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.648259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.748992 (E_RNA) where: Base-Base interactions energy: -424.444 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.122 local terms energy: -155.182895 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -561.398301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.398301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.893065 (E_RNA) where: Base-Base interactions energy: -418.007 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.633 local terms energy: -143.253081 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -514.116425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.116425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.647391 (E_RNA) where: Base-Base interactions energy: -383.234 where: short stacking energy: -139.831 Base-Backbone interact. energy: -0.731 local terms energy: -134.682187 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -497.043815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.043815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.046057 (E_RNA) where: Base-Base interactions energy: -390.310 where: short stacking energy: -146.296 Base-Backbone interact. energy: 1.308 local terms energy: -112.043863 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -450.282528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.282528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.289008 (E_RNA) where: Base-Base interactions energy: -352.807 where: short stacking energy: -136.784 Base-Backbone interact. energy: -0.059 local terms energy: -114.422838 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 17.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -619.951035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.951035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.278642 (E_RNA) where: Base-Base interactions energy: -450.952 where: short stacking energy: -176.082 Base-Backbone interact. energy: -0.001 local terms energy: -169.325755 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -52.464 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -609.391326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.391326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.746762 (E_RNA) where: Base-Base interactions energy: -447.785 where: short stacking energy: -174.074 Base-Backbone interact. energy: -0.000 local terms energy: -161.960848 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -600.602788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.602788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.687087 (E_RNA) where: Base-Base interactions energy: -446.439 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.001 local terms energy: -154.247390 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -584.862648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.862648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.199509 (E_RNA) where: Base-Base interactions energy: -430.300 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.002 local terms energy: -154.898303 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -586.843021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.843021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.933883 (E_RNA) where: Base-Base interactions energy: -429.207 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.002 local terms energy: -157.725017 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -565.303096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.303096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.785311 (E_RNA) where: Base-Base interactions energy: -418.030 where: short stacking energy: -157.607 Base-Backbone interact. energy: 0.130 local terms energy: -147.885059 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -574.890690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.890690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.284699 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.000 local terms energy: -152.093478 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -48.981 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: 129 Temperature: 1.250000 Total energy: -500.286612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.286612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.201930 (E_RNA) where: Base-Base interactions energy: -370.749 where: short stacking energy: -136.152 Base-Backbone interact. energy: 3.671 local terms energy: -135.123424 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -501.427027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.427027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.078359 (E_RNA) where: Base-Base interactions energy: -368.609 where: short stacking energy: -140.072 Base-Backbone interact. energy: 3.545 local terms energy: -139.014639 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -450.704096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.704096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.265084 (E_RNA) where: Base-Base interactions energy: -337.081 where: short stacking energy: -134.038 Base-Backbone interact. energy: -0.168 local terms energy: -134.015798 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 20.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -610.537154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.537154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.964818 (E_RNA) where: Base-Base interactions energy: -445.024 where: short stacking energy: -173.656 Base-Backbone interact. energy: -0.001 local terms energy: -165.940179 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -49.390 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: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -602.698361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.698361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.844004 (E_RNA) where: Base-Base interactions energy: -438.594 where: short stacking energy: -173.157 Base-Backbone interact. energy: -0.001 local terms energy: -164.249337 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -50.357 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: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -612.382329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.382329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.426020 (E_RNA) where: Base-Base interactions energy: -450.145 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.001 local terms energy: -162.337873 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -599.371740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.371740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.858560 (E_RNA) where: Base-Base interactions energy: -435.110 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.000 local terms energy: -164.748127 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -584.992924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.992924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.052426 (E_RNA) where: Base-Base interactions energy: -429.208 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.038 local terms energy: -155.806158 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -48.779 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: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -563.572579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.572579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.958633 (E_RNA) where: Base-Base interactions energy: -410.817 where: short stacking energy: -153.826 Base-Backbone interact. energy: -2.182 local terms energy: -150.960168 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -577.598069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.598069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.821106 (E_RNA) where: Base-Base interactions energy: -426.518 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.001 local terms energy: -151.302331 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -516.551229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.551229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.108289 (E_RNA) where: Base-Base interactions energy: -390.182 where: short stacking energy: -145.893 Base-Backbone interact. energy: 0.456 local terms energy: -129.382657 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -40.549 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: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -451.251399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.251399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.343688 (E_RNA) where: Base-Base interactions energy: -340.891 where: short stacking energy: -131.025 Base-Backbone interact. energy: -0.100 local terms energy: -131.352337 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 21.092 (S_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: 130 Temperature: 1.350000 Total energy: -497.081334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.081334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.248336 (E_RNA) where: Base-Base interactions energy: -360.765 where: short stacking energy: -132.045 Base-Backbone interact. energy: 0.185 local terms energy: -140.668089 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 4.167 (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: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -612.273634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.273634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.521839 (E_RNA) where: Base-Base interactions energy: -437.487 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.000 local terms energy: -175.034682 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -51.118 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: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -606.628709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.628709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.870078 (E_RNA) where: Base-Base interactions energy: -439.756 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.287 local terms energy: -167.444303 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -596.752237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.752237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.953747 (E_RNA) where: Base-Base interactions energy: -439.405 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.123 local terms energy: -157.426245 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -587.535538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.535538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.646277 (E_RNA) where: Base-Base interactions energy: -435.443 where: short stacking energy: -171.741 Base-Backbone interact. energy: -0.001 local terms energy: -152.201871 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -595.911862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.911862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.361240 (E_RNA) where: Base-Base interactions energy: -434.272 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.001 local terms energy: -162.088127 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -51.293 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: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -578.317727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.317727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.624014 (E_RNA) where: Base-Base interactions energy: -437.372 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.006 local terms energy: -141.744616 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -560.738643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.738643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.044560 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.543 local terms energy: -139.609592 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -465.953238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.953238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.620884 (E_RNA) where: Base-Base interactions energy: -357.260 where: short stacking energy: -136.727 Base-Backbone interact. energy: -0.355 local terms energy: -124.006052 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 15.668 (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: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -502.408954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.408954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.003294 (E_RNA) where: Base-Base interactions energy: -379.357 where: short stacking energy: -143.506 Base-Backbone interact. energy: 0.497 local terms energy: -128.143233 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 4.594 (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: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -501.055006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.055006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.446928 (E_RNA) where: Base-Base interactions energy: -366.950 where: short stacking energy: -133.103 Base-Backbone interact. energy: 1.733 local terms energy: -136.229326 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -42.030 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: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -606.704189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.704189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.787231 (E_RNA) where: Base-Base interactions energy: -444.313 where: short stacking energy: -175.386 Base-Backbone interact. energy: -0.010 local terms energy: -162.511482 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -607.469718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.469718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.686735 (E_RNA) where: Base-Base interactions energy: -449.160 where: short stacking energy: -174.318 Base-Backbone interact. energy: -0.041 local terms energy: -158.485772 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -592.335820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.335820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.436345 (E_RNA) where: Base-Base interactions energy: -437.277 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.002 local terms energy: -155.157433 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.936 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: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -588.060383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.060383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.293949 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.001 local terms energy: -158.779305 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -577.607410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.607410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.956580 (E_RNA) where: Base-Base interactions energy: -424.669 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.817 local terms energy: -152.469914 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -593.636664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.636664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.034168 (E_RNA) where: Base-Base interactions energy: -436.814 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.239 local terms energy: -156.980927 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -551.716709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.716709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.012571 (E_RNA) where: Base-Base interactions energy: -405.564 where: short stacking energy: -149.480 Base-Backbone interact. energy: -0.328 local terms energy: -146.120171 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -489.002114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.002114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.997314 (E_RNA) where: Base-Base interactions energy: -379.263 where: short stacking energy: -145.575 Base-Backbone interact. energy: 0.363 local terms energy: -126.096375 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 15.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -490.484827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.484827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.730839 (E_RNA) where: Base-Base interactions energy: -369.990 where: short stacking energy: -136.702 Base-Backbone interact. energy: 1.442 local terms energy: -124.182660 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -474.864062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.864062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.876213 (E_RNA) where: Base-Base interactions energy: -347.332 where: short stacking energy: -127.440 Base-Backbone interact. energy: 2.448 local terms energy: -132.991397 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -612.935329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.935329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.216688 (E_RNA) where: Base-Base interactions energy: -442.888 where: short stacking energy: -170.602 Base-Backbone interact. energy: -0.002 local terms energy: -170.821303 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -604.416061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.416061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.446721 (E_RNA) where: Base-Base interactions energy: -440.676 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.003 local terms energy: -163.767284 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -601.030467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.030467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.360605 (E_RNA) where: Base-Base interactions energy: -439.869 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.001 local terms energy: -161.491106 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -590.266374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.266374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.487263 (E_RNA) where: Base-Base interactions energy: -437.348 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.003 local terms energy: -153.136422 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -49.601 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: 133 Temperature: 1.100000 Total energy: -580.105353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.105353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.462089 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -173.250 Base-Backbone interact. energy: -0.057 local terms energy: -144.836516 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -49.111 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: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -588.243781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.243781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.330471 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.412 local terms energy: -160.726506 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -555.858944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.858944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.949026 (E_RNA) where: Base-Base interactions energy: -412.908 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.162 local terms energy: -142.879215 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -512.215966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.215966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.599196 (E_RNA) where: Base-Base interactions energy: -381.814 where: short stacking energy: -137.892 Base-Backbone interact. energy: 0.893 local terms energy: -132.678464 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -471.251461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.251461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.351412 (E_RNA) where: Base-Base interactions energy: -361.512 where: short stacking energy: -133.159 Base-Backbone interact. energy: -0.209 local terms energy: -129.629838 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 20.100 (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: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -467.901758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.901758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.391995 (E_RNA) where: Base-Base interactions energy: -351.904 where: short stacking energy: -136.116 Base-Backbone interact. energy: 2.446 local terms energy: -118.933300 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -38.584 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: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -611.581391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.581391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.862493 (E_RNA) where: Base-Base interactions energy: -447.940 where: short stacking energy: -174.403 Base-Backbone interact. energy: -0.001 local terms energy: -163.953982 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 0.281 (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: 134 Temperature: 0.950000 Total energy: -597.324198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.324198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.537870 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.247 local terms energy: -161.886604 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -49.634 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: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -608.341945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.341945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.499625 (E_RNA) where: Base-Base interactions energy: -441.824 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.000 local terms energy: -166.675217 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -598.597205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.597205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.838058 (E_RNA) where: Base-Base interactions energy: -437.530 where: short stacking energy: -167.107 Base-Backbone interact. energy: -0.041 local terms energy: -161.266464 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -585.479032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.479032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.637240 (E_RNA) where: Base-Base interactions energy: -439.452 where: short stacking energy: -169.416 Base-Backbone interact. energy: -0.157 local terms energy: -146.027890 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -578.234062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.234062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.493824 (E_RNA) where: Base-Base interactions energy: -428.017 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.002 local terms energy: -150.475172 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -48.686 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: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -505.546350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.546350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.279779 (E_RNA) where: Base-Base interactions energy: -368.504 where: short stacking energy: -136.417 Base-Backbone interact. energy: 0.006 local terms energy: -138.781520 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -38.844 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: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -556.909538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.909538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.360888 (E_RNA) where: Base-Base interactions energy: -416.454 where: short stacking energy: -154.842 Base-Backbone interact. energy: -0.170 local terms energy: -140.737085 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -502.124795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.124795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.655996 (E_RNA) where: Base-Base interactions energy: -376.662 where: short stacking energy: -137.615 Base-Backbone interact. energy: 1.990 local terms energy: -127.984506 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -39.262 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: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -448.533017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.533017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.984959 (E_RNA) where: Base-Base interactions energy: -357.045 where: short stacking energy: -135.063 Base-Backbone interact. energy: -0.933 local terms energy: -114.006501 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 23.452 (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: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -618.553347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.553347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.715207 (E_RNA) where: Base-Base interactions energy: -450.898 where: short stacking energy: -177.152 Base-Backbone interact. energy: -0.163 local terms energy: -167.972639 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -602.687053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.687053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.885056 (E_RNA) where: Base-Base interactions energy: -445.879 where: short stacking energy: -171.974 Base-Backbone interact. energy: -0.000 local terms energy: -157.005541 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -51.006 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: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -592.202119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.202119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.243310 (E_RNA) where: Base-Base interactions energy: -437.721 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.001 local terms energy: -154.520629 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -47.020 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: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -590.008394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.008394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.204931 (E_RNA) where: Base-Base interactions energy: -433.928 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.008 local terms energy: -156.269158 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -573.626773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.626773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.246596 (E_RNA) where: Base-Base interactions energy: -422.135 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.011 local terms energy: -152.101300 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -50.392 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: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -575.341053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.341053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.792861 (E_RNA) where: Base-Base interactions energy: -425.698 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.157 local terms energy: -149.938603 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.462 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: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -520.779839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.779839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.163798 (E_RNA) where: Base-Base interactions energy: -397.977 where: short stacking energy: -145.884 Base-Backbone interact. energy: 1.496 local terms energy: -124.683169 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -571.489957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.489957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.913539 (E_RNA) where: Base-Base interactions energy: -418.185 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.182 local terms energy: -153.546082 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -44.838 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: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -501.941268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.941268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.926009 (E_RNA) where: Base-Base interactions energy: -373.284 where: short stacking energy: -137.417 Base-Backbone interact. energy: 1.538 local terms energy: -131.180207 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -432.883973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.883973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.397733 (E_RNA) where: Base-Base interactions energy: -317.983 where: short stacking energy: -118.248 Base-Backbone interact. energy: 0.476 local terms energy: -134.890803 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 19.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -614.448392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.448392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.669111 (E_RNA) where: Base-Base interactions energy: -448.724 where: short stacking energy: -175.588 Base-Backbone interact. energy: -0.001 local terms energy: -165.944572 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -614.192707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.192707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.340541 (E_RNA) where: Base-Base interactions energy: -444.206 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.003 local terms energy: -170.956329 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -599.697504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.697504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.862174 (E_RNA) where: Base-Base interactions energy: -438.815 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.000 local terms energy: -161.047116 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -588.770295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.770295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.376623 (E_RNA) where: Base-Base interactions energy: -433.134 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.001 local terms energy: -156.241264 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.554 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: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -587.905292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.905292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.166729 (E_RNA) where: Base-Base interactions energy: -425.163 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.002 local terms energy: -163.002460 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -579.211478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.211478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.556044 (E_RNA) where: Base-Base interactions energy: -433.009 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.575 local terms energy: -145.971335 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -44.535 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: 136 Temperature: 1.200000 Total energy: -556.990045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.990045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.361809 (E_RNA) where: Base-Base interactions energy: -410.189 where: short stacking energy: -150.876 Base-Backbone interact. energy: -0.296 local terms energy: -147.596263 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -523.806422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.806422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.567505 (E_RNA) where: Base-Base interactions energy: -374.772 where: short stacking energy: -136.630 Base-Backbone interact. energy: -0.288 local terms energy: -149.508134 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -494.766431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.766431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.712228 (E_RNA) where: Base-Base interactions energy: -375.658 where: short stacking energy: -133.160 Base-Backbone interact. energy: 2.995 local terms energy: -124.049449 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -445.242447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.242447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.764094 (E_RNA) where: Base-Base interactions energy: -338.818 where: short stacking energy: -123.175 Base-Backbone interact. energy: -1.071 local terms energy: -118.875326 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 13.522 (S_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: 137 Temperature: 0.900000 Total energy: -610.498372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.498372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.603820 (E_RNA) where: Base-Base interactions energy: -442.675 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.001 local terms energy: -167.928158 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -600.773781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.773781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.096236 (E_RNA) where: Base-Base interactions energy: -438.837 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.001 local terms energy: -162.259012 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -612.233650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.233650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.418763 (E_RNA) where: Base-Base interactions energy: -450.780 where: short stacking energy: -179.043 Base-Backbone interact. energy: -0.000 local terms energy: -161.891774 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -589.997243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.997243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.159955 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.005 local terms energy: -155.866899 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -582.571685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.571685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.912899 (E_RNA) where: Base-Base interactions energy: -428.137 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.000 local terms energy: -155.799959 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -558.978504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.978504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.283043 (E_RNA) where: Base-Base interactions energy: -415.508 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.437 local terms energy: -143.504567 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -572.360645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.360645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.871488 (E_RNA) where: Base-Base interactions energy: -421.085 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.065 local terms energy: -151.721395 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -48.084 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: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -519.934016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.934016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.352213 (E_RNA) where: Base-Base interactions energy: -388.694 where: short stacking energy: -141.887 Base-Backbone interact. energy: -0.705 local terms energy: -131.953168 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -504.326672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.326672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.047598 (E_RNA) where: Base-Base interactions energy: -377.835 where: short stacking energy: -140.615 Base-Backbone interact. energy: 1.489 local terms energy: -128.701589 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -430.295420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.295420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.406299 (E_RNA) where: Base-Base interactions energy: -324.930 where: short stacking energy: -120.423 Base-Backbone interact. energy: 0.655 local terms energy: -122.195535 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 16.111 (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: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -606.637804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.637804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.735413 (E_RNA) where: Base-Base interactions energy: -456.608 where: short stacking energy: -178.645 Base-Backbone interact. energy: -0.001 local terms energy: -150.126513 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -49.425 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: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -603.624625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.624625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.716259 (E_RNA) where: Base-Base interactions energy: -445.518 where: short stacking energy: -173.861 Base-Backbone interact. energy: -0.002 local terms energy: -158.196696 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -50.985 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: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -598.159085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.159085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.301261 (E_RNA) where: Base-Base interactions energy: -435.647 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.440 local terms energy: -162.214283 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -51.125 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: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -593.066553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.066553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.356663 (E_RNA) where: Base-Base interactions energy: -439.472 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.042 local terms energy: -153.842199 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -47.980 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: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -567.927141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.927141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.074272 (E_RNA) where: Base-Base interactions energy: -417.549 where: short stacking energy: -154.562 Base-Backbone interact. energy: -0.829 local terms energy: -149.696218 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -46.089 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: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -570.042211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.042211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.332415 (E_RNA) where: Base-Base interactions energy: -431.483 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.005 local terms energy: -138.907747 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -587.860438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.860438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.335862 (E_RNA) where: Base-Base interactions energy: -427.424 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.001 local terms energy: -160.911374 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -531.128427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.128427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.695197 (E_RNA) where: Base-Base interactions energy: -398.759 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.629 local terms energy: -132.306485 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -39.924 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: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -519.138120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.138120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.763679 (E_RNA) where: Base-Base interactions energy: -377.729 where: short stacking energy: -141.652 Base-Backbone interact. energy: 0.829 local terms energy: -144.863380 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -453.990595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.990595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.959434 (E_RNA) where: Base-Base interactions energy: -334.552 where: short stacking energy: -129.861 Base-Backbone interact. energy: -0.308 local terms energy: -136.099921 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 16.969 (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: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -604.067740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.067740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.346665 (E_RNA) where: Base-Base interactions energy: -440.565 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.156 local terms energy: -163.625355 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -50.817 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: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -607.555328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.555328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.710299 (E_RNA) where: Base-Base interactions energy: -446.998 where: short stacking energy: -173.184 Base-Backbone interact. energy: -0.001 local terms energy: -160.711617 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -603.586229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.586229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.075292 (E_RNA) where: Base-Base interactions energy: -432.564 where: short stacking energy: -171.042 Base-Backbone interact. energy: -0.001 local terms energy: -171.510780 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -578.110360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.110360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.541610 (E_RNA) where: Base-Base interactions energy: -423.316 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.512 local terms energy: -154.714206 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -583.147572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.147572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.814607 (E_RNA) where: Base-Base interactions energy: -431.347 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.216 local terms energy: -152.251423 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -49.500 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: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -592.739543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.739543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.903689 (E_RNA) where: Base-Base interactions energy: -437.698 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.001 local terms energy: -155.205234 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -565.017417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.017417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.212454 (E_RNA) where: Base-Base interactions energy: -420.689 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.008 local terms energy: -144.515653 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -47.217 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: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -508.171766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.171766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.515273 (E_RNA) where: Base-Base interactions energy: -392.926 where: short stacking energy: -146.614 Base-Backbone interact. energy: 2.906 local terms energy: -118.494562 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -511.962260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.962260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.796620 (E_RNA) where: Base-Base interactions energy: -376.398 where: short stacking energy: -137.979 Base-Backbone interact. energy: -0.415 local terms energy: -135.983697 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -415.721291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.721291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.119933 (E_RNA) where: Base-Base interactions energy: -302.193 where: short stacking energy: -108.117 Base-Backbone interact. energy: 0.462 local terms energy: -128.389172 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 14.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -612.201574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.201574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.331711 (E_RNA) where: Base-Base interactions energy: -443.733 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.125 local terms energy: -168.473957 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -52.587 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: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -606.387401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.387401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.759631 (E_RNA) where: Base-Base interactions energy: -443.082 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.163 local terms energy: -163.514974 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -583.574915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.574915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.915477 (E_RNA) where: Base-Base interactions energy: -427.145 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.384 local terms energy: -158.023294 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -596.156867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.156867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.582926 (E_RNA) where: Base-Base interactions energy: -441.487 where: short stacking energy: -173.576 Base-Backbone interact. energy: -0.001 local terms energy: -156.179514 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -588.891794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.891794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.387817 (E_RNA) where: Base-Base interactions energy: -428.995 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.000 local terms energy: -160.391984 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -571.615233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.615233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.965798 (E_RNA) where: Base-Base interactions energy: -425.212 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.042 local terms energy: -146.711493 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -49.462 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: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -576.414488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.414488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.970611 (E_RNA) where: Base-Base interactions energy: -416.807 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.003 local terms energy: -160.160394 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -522.313552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.313552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.832765 (E_RNA) where: Base-Base interactions energy: -376.846 where: short stacking energy: -138.179 Base-Backbone interact. energy: -0.539 local terms energy: -145.447918 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -41.983 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: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -496.610417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.610417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.997226 (E_RNA) where: Base-Base interactions energy: -375.074 where: short stacking energy: -143.282 Base-Backbone interact. energy: 5.980 local terms energy: -128.903609 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -414.032335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.032335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.545873 (E_RNA) where: Base-Base interactions energy: -310.355 where: short stacking energy: -115.182 Base-Backbone interact. energy: -0.122 local terms energy: -120.069300 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 16.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -623.115419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.115419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.340142 (E_RNA) where: Base-Base interactions energy: -457.513 where: short stacking energy: -178.300 Base-Backbone interact. energy: -0.002 local terms energy: -165.825060 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -605.929214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.929214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.121539 (E_RNA) where: Base-Base interactions energy: -445.568 where: short stacking energy: -175.301 Base-Backbone interact. energy: -0.001 local terms energy: -160.552902 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -574.540017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.540017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.368852 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -160.298 Base-Backbone interact. energy: -0.041 local terms energy: -152.014678 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -600.984743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.984743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.214368 (E_RNA) where: Base-Base interactions energy: -439.840 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.001 local terms energy: -161.372963 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -595.510966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.510966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.644113 (E_RNA) where: Base-Base interactions energy: -440.549 where: short stacking energy: -173.620 Base-Backbone interact. energy: -0.601 local terms energy: -154.493221 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -48.779 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: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -577.273171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.273171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.744946 (E_RNA) where: Base-Base interactions energy: -432.901 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.003 local terms energy: -144.840693 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -567.267368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.267368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.464583 (E_RNA) where: Base-Base interactions energy: -424.452 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.001 local terms energy: -143.012357 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -522.980661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.980661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.686153 (E_RNA) where: Base-Base interactions energy: -384.677 where: short stacking energy: -150.722 Base-Backbone interact. energy: 1.982 local terms energy: -141.991773 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -486.618148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.618148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.633292 (E_RNA) where: Base-Base interactions energy: -367.256 where: short stacking energy: -133.138 Base-Backbone interact. energy: 3.898 local terms energy: -128.274804 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -423.617017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.617017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.872822 (E_RNA) where: Base-Base interactions energy: -320.361 where: short stacking energy: -125.023 Base-Backbone interact. energy: -0.735 local terms energy: -125.777026 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 23.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -610.705797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.705797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.844749 (E_RNA) where: Base-Base interactions energy: -451.633 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.002 local terms energy: -159.209930 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -604.465975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.465975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.504724 (E_RNA) where: Base-Base interactions energy: -445.419 where: short stacking energy: -174.240 Base-Backbone interact. energy: -0.002 local terms energy: -159.083737 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -48.935 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: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -596.628859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.628859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.737830 (E_RNA) where: Base-Base interactions energy: -436.888 where: short stacking energy: -170.119 Base-Backbone interact. energy: -0.001 local terms energy: -159.848925 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -570.488134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.488134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.783155 (E_RNA) where: Base-Base interactions energy: -427.913 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.108 local terms energy: -142.762619 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -48.001 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: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -577.641849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.641849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.885170 (E_RNA) where: Base-Base interactions energy: -423.647 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.005 local terms energy: -155.623881 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -580.316150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.316150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.743215 (E_RNA) where: Base-Base interactions energy: -429.315 where: short stacking energy: -161.322 Base-Backbone interact. energy: 0.566 local terms energy: -151.994404 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -52.340 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -567.486223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.486223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.957097 (E_RNA) where: Base-Base interactions energy: -420.364 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.162 local terms energy: -147.430799 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -512.960084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.960084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.334644 (E_RNA) where: Base-Base interactions energy: -388.039 where: short stacking energy: -144.328 Base-Backbone interact. energy: 1.911 local terms energy: -130.206459 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 3.375 (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: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -437.460360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.460360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.714165 (E_RNA) where: Base-Base interactions energy: -328.187 where: short stacking energy: -138.955 Base-Backbone interact. energy: -0.183 local terms energy: -131.344524 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 22.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -502.077027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.077027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.648409 (E_RNA) where: Base-Base interactions energy: -378.878 where: short stacking energy: -142.110 Base-Backbone interact. energy: -0.390 local terms energy: -123.379957 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -606.402400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.402400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.477017 (E_RNA) where: Base-Base interactions energy: -446.131 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.002 local terms energy: -160.344384 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -608.442114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.442114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.857269 (E_RNA) where: Base-Base interactions energy: -439.580 where: short stacking energy: -169.416 Base-Backbone interact. energy: -0.001 local terms energy: -169.277197 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -52.422 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: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -599.258495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.258495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.342699 (E_RNA) where: Base-Base interactions energy: -439.616 where: short stacking energy: -171.178 Base-Backbone interact. energy: -0.001 local terms energy: -159.726062 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -594.812081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.812081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.877524 (E_RNA) where: Base-Base interactions energy: -432.549 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.002 local terms energy: -164.057056 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -565.315757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.315757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.556553 (E_RNA) where: Base-Base interactions energy: -423.742 where: short stacking energy: -161.207 Base-Backbone interact. energy: 0.403 local terms energy: -142.217874 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -576.333126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.333126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.500246 (E_RNA) where: Base-Base interactions energy: -422.459 where: short stacking energy: -159.488 Base-Backbone interact. energy: -0.002 local terms energy: -154.038794 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -578.126845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.126845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.469151 (E_RNA) where: Base-Base interactions energy: -426.765 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.013 local terms energy: -151.845650 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.342 (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: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -534.862486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.862486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.851479 (E_RNA) where: Base-Base interactions energy: -393.892 where: short stacking energy: -146.932 Base-Backbone interact. energy: 0.632 local terms energy: -142.590923 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -413.149468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.149468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.123872 (E_RNA) where: Base-Base interactions energy: -310.284 where: short stacking energy: -120.220 Base-Backbone interact. energy: -0.492 local terms energy: -124.347920 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 21.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -491.758391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.758391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.251949 (E_RNA) where: Base-Base interactions energy: -364.899 where: short stacking energy: -133.526 Base-Backbone interact. energy: -1.447 local terms energy: -125.906042 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -613.190231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.190231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.264248 (E_RNA) where: Base-Base interactions energy: -449.995 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.280 local terms energy: -162.989488 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -52.013 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: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -607.178534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.178534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.549955 (E_RNA) where: Base-Base interactions energy: -439.175 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.000 local terms energy: -168.374481 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -51.675 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: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -600.284024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.284024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.591719 (E_RNA) where: Base-Base interactions energy: -442.359 where: short stacking energy: -173.480 Base-Backbone interact. energy: -0.002 local terms energy: -159.512458 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -596.968827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.968827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.124620 (E_RNA) where: Base-Base interactions energy: -433.814 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.004 local terms energy: -163.305864 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -600.806841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.806841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.919502 (E_RNA) where: Base-Base interactions energy: -439.024 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.125 local terms energy: -161.770385 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -52.892 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: 144 Temperature: 1.150000 Total energy: -577.537406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.537406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.099174 (E_RNA) where: Base-Base interactions energy: -425.446 where: short stacking energy: -160.552 Base-Backbone interact. energy: -0.300 local terms energy: -152.353751 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -585.295099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.295099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.425445 (E_RNA) where: Base-Base interactions energy: -431.887 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.001 local terms energy: -153.537385 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -515.256155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.256155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.723245 (E_RNA) where: Base-Base interactions energy: -382.248 where: short stacking energy: -139.015 Base-Backbone interact. energy: 2.656 local terms energy: -139.132168 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: 3.467 (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: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -492.794173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.794173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.021930 (E_RNA) where: Base-Base interactions energy: -371.919 where: short stacking energy: -142.613 Base-Backbone interact. energy: -1.119 local terms energy: -123.984832 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -419.916184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.916184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.159606 (E_RNA) where: Base-Base interactions energy: -325.996 where: short stacking energy: -120.864 Base-Backbone interact. energy: 1.130 local terms energy: -112.292661 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 17.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -615.954449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.954449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.144513 (E_RNA) where: Base-Base interactions energy: -448.724 where: short stacking energy: -175.657 Base-Backbone interact. energy: -0.000 local terms energy: -167.420154 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -51.560 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: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -612.119449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.119449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.402256 (E_RNA) where: Base-Base interactions energy: -446.152 where: short stacking energy: -171.869 Base-Backbone interact. energy: -0.005 local terms energy: -166.386537 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -601.426702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.426702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.601933 (E_RNA) where: Base-Base interactions energy: -442.399 where: short stacking energy: -174.273 Base-Backbone interact. energy: -0.003 local terms energy: -159.199647 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -595.838473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.838473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.117325 (E_RNA) where: Base-Base interactions energy: -439.492 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.003 local terms energy: -156.622417 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -51.569 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: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -587.671705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.671705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.037117 (E_RNA) where: Base-Base interactions energy: -429.625 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.001 local terms energy: -158.410488 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -566.147681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.147681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.460383 (E_RNA) where: Base-Base interactions energy: -418.420 where: short stacking energy: -155.165 Base-Backbone interact. energy: -0.006 local terms energy: -148.034674 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -46.398 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: 145 Temperature: 1.200000 Total energy: -578.234428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.234428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.516774 (E_RNA) where: Base-Base interactions energy: -420.876 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.416 local terms energy: -157.224517 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -510.593780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.593780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.649092 (E_RNA) where: Base-Base interactions energy: -377.078 where: short stacking energy: -138.768 Base-Backbone interact. energy: 0.143 local terms energy: -136.714895 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -511.987529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.987529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.911707 (E_RNA) where: Base-Base interactions energy: -384.285 where: short stacking energy: -144.363 Base-Backbone interact. energy: -0.310 local terms energy: -129.316915 where: bonds (distance) C4'-P energy: -10.370 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -41.925 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: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -420.734666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.734666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.961192 (E_RNA) where: Base-Base interactions energy: -316.470 where: short stacking energy: -111.517 Base-Backbone interact. energy: -0.552 local terms energy: -120.938313 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 17.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -615.863032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.863032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.321302 (E_RNA) where: Base-Base interactions energy: -444.670 where: short stacking energy: -174.306 Base-Backbone interact. energy: -0.000 local terms energy: -171.802071 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -53.351 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -603.158011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.158011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.581724 (E_RNA) where: Base-Base interactions energy: -440.367 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.122 local terms energy: -163.093245 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -599.745412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.745412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.201449 (E_RNA) where: Base-Base interactions energy: -430.222 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.003 local terms energy: -169.976711 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -51.959 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: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -592.548741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.548741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.758259 (E_RNA) where: Base-Base interactions energy: -435.464 where: short stacking energy: -171.067 Base-Backbone interact. energy: -0.001 local terms energy: -157.293745 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -584.475316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.475316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.705961 (E_RNA) where: Base-Base interactions energy: -430.234 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.064 local terms energy: -154.408697 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -50.934 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: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -581.652648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.652648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.855573 (E_RNA) where: Base-Base interactions energy: -418.995 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.327 local terms energy: -162.533744 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -48.720 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: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -580.054354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.054354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.283018 (E_RNA) where: Base-Base interactions energy: -417.367 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.127 local terms energy: -162.789064 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -50.500 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: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -506.409857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.409857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.540596 (E_RNA) where: Base-Base interactions energy: -380.426 where: short stacking energy: -145.417 Base-Backbone interact. energy: 1.175 local terms energy: -132.290249 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -488.791720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.791720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.531915 (E_RNA) where: Base-Base interactions energy: -362.539 where: short stacking energy: -142.483 Base-Backbone interact. energy: -0.566 local terms energy: -129.427039 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 3.740 (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: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -420.571338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.571338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.934847 (E_RNA) where: Base-Base interactions energy: -315.052 where: short stacking energy: -117.620 Base-Backbone interact. energy: -0.016 local terms energy: -119.866783 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 14.364 (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: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -608.848191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.848191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.308458 (E_RNA) where: Base-Base interactions energy: -441.538 where: short stacking energy: -174.182 Base-Backbone interact. energy: -0.001 local terms energy: -167.768946 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -602.685315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.685315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.869800 (E_RNA) where: Base-Base interactions energy: -447.501 where: short stacking energy: -172.082 Base-Backbone interact. energy: -0.086 local terms energy: -155.282899 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -50.478 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: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -602.269477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.269477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.739576 (E_RNA) where: Base-Base interactions energy: -437.411 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.004 local terms energy: -165.324449 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -49.183 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: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -586.582888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.582888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.979387 (E_RNA) where: Base-Base interactions energy: -428.261 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.399 local terms energy: -158.318832 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -581.267742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.267742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.881873 (E_RNA) where: Base-Base interactions energy: -424.502 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.282 local terms energy: -157.097438 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -594.104157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.104157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.385684 (E_RNA) where: Base-Base interactions energy: -419.605 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.124 local terms energy: -174.656737 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -52.940 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: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -574.868885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.868885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.451926 (E_RNA) where: Base-Base interactions energy: -416.519 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.025 local terms energy: -158.907503 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -51.731 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: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -505.893959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.893959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.426234 (E_RNA) where: Base-Base interactions energy: -381.497 where: short stacking energy: -134.030 Base-Backbone interact. energy: -0.576 local terms energy: -124.353011 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -35.679 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: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -499.670599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.670599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.842538 (E_RNA) where: Base-Base interactions energy: -368.420 where: short stacking energy: -135.827 Base-Backbone interact. energy: 2.750 local terms energy: -138.172521 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -430.501005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.501005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.557704 (E_RNA) where: Base-Base interactions energy: -322.611 where: short stacking energy: -128.248 Base-Backbone interact. energy: -0.244 local terms energy: -125.703135 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -32.843 Dist. restrs. and SS energy: 18.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -617.847535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.847535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.891479 (E_RNA) where: Base-Base interactions energy: -445.079 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.001 local terms energy: -172.811517 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -50.310 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: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -598.075599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.075599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.967886 (E_RNA) where: Base-Base interactions energy: -433.662 where: short stacking energy: -175.003 Base-Backbone interact. energy: -0.001 local terms energy: -165.305563 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -593.311055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.311055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.684982 (E_RNA) where: Base-Base interactions energy: -436.037 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.002 local terms energy: -157.645746 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -582.307987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.307987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.599885 (E_RNA) where: Base-Base interactions energy: -436.290 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.004 local terms energy: -146.305669 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -585.943131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.943131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.027923 (E_RNA) where: Base-Base interactions energy: -430.767 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.372 local terms energy: -154.889290 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -571.675368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.675368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.848356 (E_RNA) where: Base-Base interactions energy: -418.133 where: short stacking energy: -155.776 Base-Backbone interact. energy: -0.128 local terms energy: -153.873323 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -566.109044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.109044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.176040 (E_RNA) where: Base-Base interactions energy: -416.978 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.003 local terms energy: -149.195433 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -516.110495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.110495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.568354 (E_RNA) where: Base-Base interactions energy: -389.808 where: short stacking energy: -141.587 Base-Backbone interact. energy: -1.422 local terms energy: -125.337896 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -40.723 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: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -497.985951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.985951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.996244 (E_RNA) where: Base-Base interactions energy: -371.537 where: short stacking energy: -135.766 Base-Backbone interact. energy: -0.988 local terms energy: -127.470428 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -432.373072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.373072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.606974 (E_RNA) where: Base-Base interactions energy: -322.220 where: short stacking energy: -117.147 Base-Backbone interact. energy: -0.036 local terms energy: -127.350452 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 17.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -624.562296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.562296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.583504 (E_RNA) where: Base-Base interactions energy: -453.253 where: short stacking energy: -175.488 Base-Backbone interact. energy: -0.001 local terms energy: -171.328729 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -50.487 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: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -607.426105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.426105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.723769 (E_RNA) where: Base-Base interactions energy: -439.663 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.000 local terms energy: -169.105379 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -606.912133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.912133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.401108 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.157 local terms energy: -170.231681 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -49.320 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: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -592.054858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.054858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.206607 (E_RNA) where: Base-Base interactions energy: -435.996 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.575 local terms energy: -155.635632 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -590.379943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.379943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.433640 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.244 local terms energy: -159.410792 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -48.337 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: 149 Temperature: 1.150000 Total energy: -571.035192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.035192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.357493 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.083 local terms energy: -144.283445 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -563.765473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.765473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.890601 (E_RNA) where: Base-Base interactions energy: -411.203 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.013 local terms energy: -152.675036 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -521.717358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.717358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.684231 (E_RNA) where: Base-Base interactions energy: -398.754 where: short stacking energy: -149.238 Base-Backbone interact. energy: 1.995 local terms energy: -125.925423 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -40.108 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: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -509.838480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.838480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.491756 (E_RNA) where: Base-Base interactions energy: -385.230 where: short stacking energy: -138.227 Base-Backbone interact. energy: -0.070 local terms energy: -125.192017 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -412.490775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.490775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.268901 (E_RNA) where: Base-Base interactions energy: -318.819 where: short stacking energy: -126.601 Base-Backbone interact. energy: -0.063 local terms energy: -114.386444 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 20.778 (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: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -613.354357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.354357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.471948 (E_RNA) where: Base-Base interactions energy: -447.694 where: short stacking energy: -174.181 Base-Backbone interact. energy: -0.004 local terms energy: -165.774039 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -610.997894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.997894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.152913 (E_RNA) where: Base-Base interactions energy: -439.695 where: short stacking energy: -169.787 Base-Backbone interact. energy: -0.003 local terms energy: -171.455441 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -609.322284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.322284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.404484 (E_RNA) where: Base-Base interactions energy: -440.254 where: short stacking energy: -172.256 Base-Backbone interact. energy: -0.000 local terms energy: -169.149624 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.696 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: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -598.163694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.163694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.405235 (E_RNA) where: Base-Base interactions energy: -436.205 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.001 local terms energy: -162.199458 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -573.358968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.358968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.688293 (E_RNA) where: Base-Base interactions energy: -420.087 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.235 local terms energy: -153.366351 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -572.569182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.569182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.844468 (E_RNA) where: Base-Base interactions energy: -427.366 where: short stacking energy: -156.777 Base-Backbone interact. energy: -0.002 local terms energy: -145.476624 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -558.205344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.205344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.675171 (E_RNA) where: Base-Base interactions energy: -418.047 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.245 local terms energy: -140.382939 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -524.205021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.205021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.115587 (E_RNA) where: Base-Base interactions energy: -383.525 where: short stacking energy: -136.237 Base-Backbone interact. energy: 0.769 local terms energy: -142.359799 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -504.397166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.397166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.265334 (E_RNA) where: Base-Base interactions energy: -378.636 where: short stacking energy: -138.337 Base-Backbone interact. energy: 2.000 local terms energy: -129.629616 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -428.404741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.404741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.319007 (E_RNA) where: Base-Base interactions energy: -335.166 where: short stacking energy: -137.074 Base-Backbone interact. energy: 6.507 local terms energy: -120.659794 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 20.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -617.101325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.101325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.304537 (E_RNA) where: Base-Base interactions energy: -445.564 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.291 local terms energy: -171.449549 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -607.857213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.857213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.989198 (E_RNA) where: Base-Base interactions energy: -440.682 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.002 local terms energy: -167.304851 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -51.230 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: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -604.281649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.281649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.423362 (E_RNA) where: Base-Base interactions energy: -439.347 where: short stacking energy: -174.168 Base-Backbone interact. energy: -0.012 local terms energy: -165.064497 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -51.107 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: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -586.684416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.684416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.997120 (E_RNA) where: Base-Base interactions energy: -429.288 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.250 local terms energy: -157.459594 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -600.971569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.971569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.170143 (E_RNA) where: Base-Base interactions energy: -441.666 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.000 local terms energy: -159.504190 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -50.800 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: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -573.817306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.817306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.036160 (E_RNA) where: Base-Base interactions energy: -420.127 where: short stacking energy: -157.075 Base-Backbone interact. energy: -0.010 local terms energy: -153.899874 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -574.109547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.109547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.350876 (E_RNA) where: Base-Base interactions energy: -425.415 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.001 local terms energy: -148.935030 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -47.691 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: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -516.708767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.708767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.006149 (E_RNA) where: Base-Base interactions energy: -380.825 where: short stacking energy: -143.659 Base-Backbone interact. energy: 0.062 local terms energy: -138.243069 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -505.293312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.293312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.541654 (E_RNA) where: Base-Base interactions energy: -376.397 where: short stacking energy: -143.526 Base-Backbone interact. energy: 0.999 local terms energy: -131.143510 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -420.114908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.114908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.160571 (E_RNA) where: Base-Base interactions energy: -324.122 where: short stacking energy: -118.731 Base-Backbone interact. energy: -0.110 local terms energy: -111.928075 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 16.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -616.190432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.190432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.325512 (E_RNA) where: Base-Base interactions energy: -447.956 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.001 local terms energy: -168.368536 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -52.650 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: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -611.262857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.262857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.492240 (E_RNA) where: Base-Base interactions energy: -442.705 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.000 local terms energy: -169.295825 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -588.286551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.286551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.492320 (E_RNA) where: Base-Base interactions energy: -429.438 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.033 local terms energy: -159.341952 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.206 (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: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -595.771154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.771154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.071896 (E_RNA) where: Base-Base interactions energy: -428.818 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.187 local terms energy: -167.066454 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -51.815 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: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -581.142423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.142423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.398738 (E_RNA) where: Base-Base interactions energy: -434.885 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.001 local terms energy: -146.512828 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -572.077349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.077349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.584823 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.005 local terms energy: -152.800265 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -566.891483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.891483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.403767 (E_RNA) where: Base-Base interactions energy: -413.751 where: short stacking energy: -157.319 Base-Backbone interact. energy: -1.166 local terms energy: -152.486080 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -510.682504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.682504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.516060 (E_RNA) where: Base-Base interactions energy: -384.556 where: short stacking energy: -142.641 Base-Backbone interact. energy: 4.300 local terms energy: -131.260398 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -498.690705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.690705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.415556 (E_RNA) where: Base-Base interactions energy: -382.452 where: short stacking energy: -144.828 Base-Backbone interact. energy: 6.632 local terms energy: -123.595764 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -438.475486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.475486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.485832 (E_RNA) where: Base-Base interactions energy: -331.942 where: short stacking energy: -122.374 Base-Backbone interact. energy: -0.589 local terms energy: -121.954754 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 16.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -603.520735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.520735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.571784 (E_RNA) where: Base-Base interactions energy: -446.891 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.042 local terms energy: -156.638957 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -50.576 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: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -606.972619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.972619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.169006 (E_RNA) where: Base-Base interactions energy: -438.628 where: short stacking energy: -169.435 Base-Backbone interact. energy: -0.001 local terms energy: -168.540282 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -591.742030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.742030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.146981 (E_RNA) where: Base-Base interactions energy: -442.739 where: short stacking energy: -169.579 Base-Backbone interact. energy: -0.124 local terms energy: -149.798336 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -600.404456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.404456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.529216 (E_RNA) where: Base-Base interactions energy: -443.681 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.041 local terms energy: -156.807162 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -583.823842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.823842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.958050 (E_RNA) where: Base-Base interactions energy: -424.527 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.006 local terms energy: -159.425523 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -578.758189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.758189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.998484 (E_RNA) where: Base-Base interactions energy: -439.790 where: short stacking energy: -170.229 Base-Backbone interact. energy: -0.124 local terms energy: -139.084569 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -575.235287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.235287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.415072 (E_RNA) where: Base-Base interactions energy: -414.209 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.001 local terms energy: -161.205296 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -515.334571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.334571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.514052 (E_RNA) where: Base-Base interactions energy: -383.403 where: short stacking energy: -143.068 Base-Backbone interact. energy: -0.534 local terms energy: -132.577063 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -520.598528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.598528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.331737 (E_RNA) where: Base-Base interactions energy: -391.690 where: short stacking energy: -142.861 Base-Backbone interact. energy: -0.016 local terms energy: -129.625348 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -38.343 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: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -445.721440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.721440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.938796 (E_RNA) where: Base-Base interactions energy: -342.798 where: short stacking energy: -132.165 Base-Backbone interact. energy: -0.453 local terms energy: -123.688133 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 21.217 (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: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -610.500538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.500538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.804614 (E_RNA) where: Base-Base interactions energy: -448.737 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.001 local terms energy: -162.066949 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -605.548867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.548867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.706477 (E_RNA) where: Base-Base interactions energy: -439.006 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.002 local terms energy: -166.698775 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -589.338159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.338159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.594228 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.005 local terms energy: -155.829227 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -590.191411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.191411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.665031 (E_RNA) where: Base-Base interactions energy: -433.742 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.000 local terms energy: -156.923178 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -583.098152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.098152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.483542 (E_RNA) where: Base-Base interactions energy: -437.575 where: short stacking energy: -174.771 Base-Backbone interact. energy: -0.003 local terms energy: -145.905499 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -50.095 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: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -564.240699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.240699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.743027 (E_RNA) where: Base-Base interactions energy: -423.504 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.002 local terms energy: -141.237375 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -46.078 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: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -578.642547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.642547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.865050 (E_RNA) where: Base-Base interactions energy: -421.851 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.278 local terms energy: -156.736363 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -514.469539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.469539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.934052 (E_RNA) where: Base-Base interactions energy: -383.065 where: short stacking energy: -137.059 Base-Backbone interact. energy: -0.083 local terms energy: -131.786037 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -38.094 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: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -508.169074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.169074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.061553 (E_RNA) where: Base-Base interactions energy: -373.903 where: short stacking energy: -143.443 Base-Backbone interact. energy: 1.974 local terms energy: -138.132445 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -428.616480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.616480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.768191 (E_RNA) where: Base-Base interactions energy: -323.496 where: short stacking energy: -139.092 Base-Backbone interact. energy: 1.139 local terms energy: -123.411324 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 17.152 (S_DIST_RNA) chem. 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: -605.894871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.894871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.132842 (E_RNA) where: Base-Base interactions energy: -443.222 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.000 local terms energy: -162.910673 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -602.177571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.177571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.494366 (E_RNA) where: Base-Base interactions energy: -442.774 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.001 local terms energy: -159.719575 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -51.873 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: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -590.982638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.982638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.140421 (E_RNA) where: Base-Base interactions energy: -433.912 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.008 local terms energy: -157.476179 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -592.040582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.040582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.191471 (E_RNA) where: Base-Base interactions energy: -436.806 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.001 local terms energy: -155.383673 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -49.966 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: 155 Temperature: 1.100000 Total energy: -586.758177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.758177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200394 (E_RNA) where: Base-Base interactions energy: -426.924 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.163 local terms energy: -160.113332 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -51.051 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: 155 Temperature: 1.150000 Total energy: -580.456635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.456635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.601889 (E_RNA) where: Base-Base interactions energy: -432.876 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.042 local terms energy: -147.684078 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.201 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: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -562.620351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.620351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.980757 (E_RNA) where: Base-Base interactions energy: -422.673 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.004 local terms energy: -140.303972 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -47.544 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: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -519.462980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.462980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.587314 (E_RNA) where: Base-Base interactions energy: -409.946 where: short stacking energy: -150.961 Base-Backbone interact. energy: 9.882 local terms energy: -119.523410 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -41.569 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: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -496.202843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.202843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.916602 (E_RNA) where: Base-Base interactions energy: -365.125 where: short stacking energy: -140.521 Base-Backbone interact. energy: -0.295 local terms energy: -134.496432 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -420.565291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.565291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.380286 (E_RNA) where: Base-Base interactions energy: -325.782 where: short stacking energy: -127.051 Base-Backbone interact. energy: 0.513 local terms energy: -119.110626 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 23.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -611.386143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.386143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.678638 (E_RNA) where: Base-Base interactions energy: -443.159 where: short stacking energy: -170.917 Base-Backbone interact. energy: -0.002 local terms energy: -168.536864 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -604.364656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.364656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.778899 (E_RNA) where: Base-Base interactions energy: -435.546 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.000 local terms energy: -169.232781 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -50.093 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: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -593.242123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.242123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.731185 (E_RNA) where: Base-Base interactions energy: -432.102 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.159 local terms energy: -161.470375 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -51.897 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: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -586.634403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.634403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.168142 (E_RNA) where: Base-Base interactions energy: -432.466 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.580 local terms energy: -155.008388 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -584.922558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.922558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.987002 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -159.658 Base-Backbone interact. energy: -0.045 local terms energy: -157.921180 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -580.485713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.485713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.662348 (E_RNA) where: Base-Base interactions energy: -415.702 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.001 local terms energy: -164.959555 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -49.648 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: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -572.434587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.434587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.642646 (E_RNA) where: Base-Base interactions energy: -425.176 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.005 local terms energy: -147.461632 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -49.863 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: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -523.096278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.096278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.636626 (E_RNA) where: Base-Base interactions energy: -382.056 where: short stacking energy: -144.198 Base-Backbone interact. energy: -0.294 local terms energy: -141.286545 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -499.028716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.028716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.951876 (E_RNA) where: Base-Base interactions energy: -372.166 where: short stacking energy: -133.170 Base-Backbone interact. energy: 2.231 local terms energy: -130.017104 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -419.739593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.739593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.804360 (E_RNA) where: Base-Base interactions energy: -323.093 where: short stacking energy: -129.821 Base-Backbone interact. energy: 0.638 local terms energy: -114.348971 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 17.065 (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: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -613.454840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.454840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.675073 (E_RNA) where: Base-Base interactions energy: -450.746 where: short stacking energy: -178.257 Base-Backbone interact. energy: -0.001 local terms energy: -163.139337 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -604.612407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.612407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.753621 (E_RNA) where: Base-Base interactions energy: -444.966 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.000 local terms energy: -160.063548 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -606.123742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.123742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.165371 (E_RNA) where: Base-Base interactions energy: -440.679 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.293 local terms energy: -165.193572 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -591.245362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.245362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.307322 (E_RNA) where: Base-Base interactions energy: -428.417 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.127 local terms energy: -164.453599 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -592.355954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.355954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.669591 (E_RNA) where: Base-Base interactions energy: -434.454 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.295 local terms energy: -157.920311 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -52.568 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -580.297370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.297370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.533467 (E_RNA) where: Base-Base interactions energy: -426.168 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.005 local terms energy: -154.360930 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -576.740235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.740235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.438259 (E_RNA) where: Base-Base interactions energy: -426.851 where: short stacking energy: -167.478 Base-Backbone interact. energy: -0.003 local terms energy: -150.584916 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.382 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: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -498.446434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.446434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.725242 (E_RNA) where: Base-Base interactions energy: -365.808 where: short stacking energy: -137.980 Base-Backbone interact. energy: -1.710 local terms energy: -135.207577 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -500.014778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.014778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.646185 (E_RNA) where: Base-Base interactions energy: -373.510 where: short stacking energy: -134.959 Base-Backbone interact. energy: 1.068 local terms energy: -130.204991 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -420.656974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.656974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.034357 (E_RNA) where: Base-Base interactions energy: -321.053 where: short stacking energy: -118.769 Base-Backbone interact. energy: 1.832 local terms energy: -115.812795 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 14.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -605.418804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.418804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.462805 (E_RNA) where: Base-Base interactions energy: -444.797 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.000 local terms energy: -162.100943 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -605.218447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.218447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.276486 (E_RNA) where: Base-Base interactions energy: -441.694 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.290 local terms energy: -163.292030 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -50.339 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: 158 Temperature: 1.000000 Total energy: -595.913789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.913789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.124591 (E_RNA) where: Base-Base interactions energy: -440.614 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.157 local terms energy: -155.353630 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -593.614715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.614715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.879254 (E_RNA) where: Base-Base interactions energy: -437.799 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.045 local terms energy: -156.035765 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -53.272 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: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -579.163373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.163373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.526789 (E_RNA) where: Base-Base interactions energy: -429.858 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.157 local terms energy: -149.511045 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -582.859998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.859998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.263944 (E_RNA) where: Base-Base interactions energy: -423.607 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.239 local terms energy: -159.417780 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -567.962231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.962231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.398379 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.001 local terms energy: -149.893675 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -48.720 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: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -512.803263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.803263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.540788 (E_RNA) where: Base-Base interactions energy: -374.314 where: short stacking energy: -144.035 Base-Backbone interact. energy: 0.758 local terms energy: -139.984416 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -39.587 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: 158 Temperature: 1.300000 Total energy: -512.420014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.420014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.033077 (E_RNA) where: Base-Base interactions energy: -380.176 where: short stacking energy: -139.668 Base-Backbone interact. energy: 5.427 local terms energy: -138.285061 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -416.530921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.530921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.176983 (E_RNA) where: Base-Base interactions energy: -323.238 where: short stacking energy: -126.202 Base-Backbone interact. energy: 7.058 local terms energy: -119.996305 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 19.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -608.133517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.133517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.261237 (E_RNA) where: Base-Base interactions energy: -443.696 where: short stacking energy: -168.847 Base-Backbone interact. energy: -0.001 local terms energy: -165.266200 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -601.631026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.631026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.972003 (E_RNA) where: Base-Base interactions energy: -438.220 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.285 local terms energy: -163.467097 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.683 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: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -604.274967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.274967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.668415 (E_RNA) where: Base-Base interactions energy: -443.299 where: short stacking energy: -172.450 Base-Backbone interact. energy: -0.000 local terms energy: -161.369322 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -584.261997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.261997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.524192 (E_RNA) where: Base-Base interactions energy: -425.870 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.001 local terms energy: -158.653025 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -575.346521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.346521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.501093 (E_RNA) where: Base-Base interactions energy: -429.220 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.002 local terms energy: -146.279349 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -579.510169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.510169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.642288 (E_RNA) where: Base-Base interactions energy: -431.437 where: short stacking energy: -162.744 Base-Backbone interact. energy: -0.001 local terms energy: -148.203531 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -568.291218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.291218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.546693 (E_RNA) where: Base-Base interactions energy: -414.147 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.002 local terms energy: -154.398452 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -48.528 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: 159 Temperature: 1.250000 Total energy: -515.706458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.706458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.175583 (E_RNA) where: Base-Base interactions energy: -383.859 where: short stacking energy: -148.989 Base-Backbone interact. energy: -0.647 local terms energy: -132.669809 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -502.339271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.339271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.877986 (E_RNA) where: Base-Base interactions energy: -387.982 where: short stacking energy: -142.792 Base-Backbone interact. energy: -0.678 local terms energy: -114.217351 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -35.625 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: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -425.265789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.265789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.601329 (E_RNA) where: Base-Base interactions energy: -327.699 where: short stacking energy: -126.865 Base-Backbone interact. energy: 1.012 local terms energy: -114.915049 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 16.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -613.831282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.831282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.891687 (E_RNA) where: Base-Base interactions energy: -447.646 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.004 local terms energy: -166.242086 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -603.325340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.325340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.415151 (E_RNA) where: Base-Base interactions energy: -443.599 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.239 local terms energy: -161.048093 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -601.278818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.278818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.393813 (E_RNA) where: Base-Base interactions energy: -447.277 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.239 local terms energy: -153.877984 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -49.780 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: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -600.322112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.322112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.470778 (E_RNA) where: Base-Base interactions energy: -448.598 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.049 local terms energy: -151.824486 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -50.170 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: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -580.957150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.957150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.320463 (E_RNA) where: Base-Base interactions energy: -436.326 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.324 local terms energy: -144.670186 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -569.144799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.144799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.469399 (E_RNA) where: Base-Base interactions energy: -424.082 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.003 local terms energy: -147.085860 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -554.230507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.230507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.726543 (E_RNA) where: Base-Base interactions energy: -415.995 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.004 local terms energy: -138.728019 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -523.293396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.293396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.777050 (E_RNA) where: Base-Base interactions energy: -393.450 where: short stacking energy: -141.451 Base-Backbone interact. energy: 1.148 local terms energy: -131.475064 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -500.084924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.084924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.776735 (E_RNA) where: Base-Base interactions energy: -370.140 where: short stacking energy: -138.826 Base-Backbone interact. energy: 0.006 local terms energy: -130.643031 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -36.390 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: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -423.454159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.454159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.186171 (E_RNA) where: Base-Base interactions energy: -318.783 where: short stacking energy: -127.726 Base-Backbone interact. energy: 1.214 local terms energy: -120.617812 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -29.892 Dist. restrs. and SS energy: 14.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -604.865283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.865283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.033076 (E_RNA) where: Base-Base interactions energy: -441.930 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.045 local terms energy: -163.058110 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -52.036 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: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -608.732869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.732869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.073931 (E_RNA) where: Base-Base interactions energy: -439.680 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.005 local terms energy: -169.720845 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.341 (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: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -608.014907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.014907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.136201 (E_RNA) where: Base-Base interactions energy: -438.740 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.004 local terms energy: -169.557690 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -588.318575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.318575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.528194 (E_RNA) where: Base-Base interactions energy: -438.896 where: short stacking energy: -170.409 Base-Backbone interact. energy: 0.104 local terms energy: -149.736337 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -583.939667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.939667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.295068 (E_RNA) where: Base-Base interactions energy: -432.205 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.002 local terms energy: -152.089045 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -570.366738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.366738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.515175 (E_RNA) where: Base-Base interactions energy: -422.154 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.004 local terms energy: -148.357742 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -49.245 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: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -576.086925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.086925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.677539 (E_RNA) where: Base-Base interactions energy: -418.132 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.122 local terms energy: -158.423811 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -503.368194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.368194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.402135 (E_RNA) where: Base-Base interactions energy: -367.592 where: short stacking energy: -132.641 Base-Backbone interact. energy: 0.275 local terms energy: -139.084639 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -513.228710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.228710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.750629 (E_RNA) where: Base-Base interactions energy: -380.978 where: short stacking energy: -139.753 Base-Backbone interact. energy: -0.737 local terms energy: -132.035976 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -430.570791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.570791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.111737 (E_RNA) where: Base-Base interactions energy: -328.584 where: short stacking energy: -120.839 Base-Backbone interact. energy: -0.817 local terms energy: -120.710468 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 19.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -601.419546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.419546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.568212 (E_RNA) where: Base-Base interactions energy: -445.820 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.002 local terms energy: -155.755751 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -603.921994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.921994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.054136 (E_RNA) where: Base-Base interactions energy: -439.853 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.003 local terms energy: -165.738322 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -601.963941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.963941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.313490 (E_RNA) where: Base-Base interactions energy: -440.170 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.001 local terms energy: -162.142239 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -594.195352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.195352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.379367 (E_RNA) where: Base-Base interactions energy: -441.887 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.001 local terms energy: -152.491690 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -51.307 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: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -579.693708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.693708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.970046 (E_RNA) where: Base-Base interactions energy: -426.463 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.341 local terms energy: -153.165876 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -47.503 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: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -571.986606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.986606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.251129 (E_RNA) where: Base-Base interactions energy: -424.212 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.003 local terms energy: -148.035938 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -576.850352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.850352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.119710 (E_RNA) where: Base-Base interactions energy: -433.345 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.004 local terms energy: -143.771169 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -505.163480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.163480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.982532 (E_RNA) where: Base-Base interactions energy: -359.147 where: short stacking energy: -139.304 Base-Backbone interact. energy: 0.015 local terms energy: -147.851086 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 1.819 (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: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -515.511021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.511021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.882351 (E_RNA) where: Base-Base interactions energy: -385.477 where: short stacking energy: -138.524 Base-Backbone interact. energy: -0.476 local terms energy: -129.929350 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -411.423859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.423859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.193436 (E_RNA) where: Base-Base interactions energy: -315.608 where: short stacking energy: -116.805 Base-Backbone interact. energy: -0.993 local terms energy: -111.592409 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 16.770 (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: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -608.145616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.145616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.327460 (E_RNA) where: Base-Base interactions energy: -439.232 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.127 local terms energy: -168.968153 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -606.547214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.547214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.955375 (E_RNA) where: Base-Base interactions energy: -439.315 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.360 local terms energy: -167.280002 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -51.898 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: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -587.958457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.958457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.197920 (E_RNA) where: Base-Base interactions energy: -434.398 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.157 local terms energy: -156.539521 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.897 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -596.280812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.280812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.481660 (E_RNA) where: Base-Base interactions energy: -434.578 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.001 local terms energy: -161.902798 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -50.999 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: 163 Temperature: 1.100000 Total energy: -584.443481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.443481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.861366 (E_RNA) where: Base-Base interactions energy: -428.603 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.000 local terms energy: -156.258481 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -572.933895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.933895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.179172 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.124 local terms energy: -139.711017 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -578.914304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.914304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.016490 (E_RNA) where: Base-Base interactions energy: -426.790 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.003 local terms energy: -152.223626 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -523.045782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.045782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.594707 (E_RNA) where: Base-Base interactions energy: -401.224 where: short stacking energy: -148.249 Base-Backbone interact. energy: -0.468 local terms energy: -121.903018 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -36.770 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: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -518.208000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.208000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.584192 (E_RNA) where: Base-Base interactions energy: -383.093 where: short stacking energy: -141.335 Base-Backbone interact. energy: 0.099 local terms energy: -135.589839 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -414.108443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.108443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.327950 (E_RNA) where: Base-Base interactions energy: -322.369 where: short stacking energy: -118.165 Base-Backbone interact. energy: 0.061 local terms energy: -113.019688 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 21.220 (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: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -610.785779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.785779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.014387 (E_RNA) where: Base-Base interactions energy: -441.918 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.127 local terms energy: -168.969878 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -602.825406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.825406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.119037 (E_RNA) where: Base-Base interactions energy: -439.788 where: short stacking energy: -174.919 Base-Backbone interact. energy: 0.296 local terms energy: -163.626440 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -600.189089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.189089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.502876 (E_RNA) where: Base-Base interactions energy: -439.491 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.001 local terms energy: -161.011280 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -49.335 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: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -593.623514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.623514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.757576 (E_RNA) where: Base-Base interactions energy: -442.614 where: short stacking energy: -172.364 Base-Backbone interact. energy: -0.001 local terms energy: -151.344442 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -585.815487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.815487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.095536 (E_RNA) where: Base-Base interactions energy: -429.875 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.575 local terms energy: -155.645693 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -586.257941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.257941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.861388 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.001 local terms energy: -157.975214 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.520 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -578.178451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.178451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.399356 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.238 local terms energy: -156.075377 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -514.071895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.071895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.161361 (E_RNA) where: Base-Base interactions energy: -385.580 where: short stacking energy: -147.458 Base-Backbone interact. energy: 2.206 local terms energy: -131.786517 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -507.664884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.664884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.780883 (E_RNA) where: Base-Base interactions energy: -378.455 where: short stacking energy: -140.229 Base-Backbone interact. energy: 1.372 local terms energy: -131.698183 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 1.116 (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: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -376.510180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.510180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.589629 (E_RNA) where: Base-Base interactions energy: -279.307 where: short stacking energy: -108.072 Base-Backbone interact. energy: -0.432 local terms energy: -114.850443 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 18.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -611.757230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.757230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.767233 (E_RNA) where: Base-Base interactions energy: -450.008 where: short stacking energy: -170.931 Base-Backbone interact. energy: -0.002 local terms energy: -161.756756 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -604.109617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.109617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.324727 (E_RNA) where: Base-Base interactions energy: -441.304 where: short stacking energy: -171.032 Base-Backbone interact. energy: -0.003 local terms energy: -163.017836 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -49.072 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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -599.191395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.191395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.302940 (E_RNA) where: Base-Base interactions energy: -435.320 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.001 local terms energy: -163.981903 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -595.432418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.432418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.107910 (E_RNA) where: Base-Base interactions energy: -437.231 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.003 local terms energy: -158.873144 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -49.098 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: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -582.460236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.460236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.784560 (E_RNA) where: Base-Base interactions energy: -431.185 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.003 local terms energy: -151.597111 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -50.663 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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -578.067672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.067672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.518371 (E_RNA) where: Base-Base interactions energy: -432.768 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.001 local terms energy: -147.147519 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -574.683882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.683882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.013226 (E_RNA) where: Base-Base interactions energy: -416.636 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.003 local terms energy: -158.373999 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -49.369 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: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -512.661371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.661371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.264424 (E_RNA) where: Base-Base interactions energy: -379.233 where: short stacking energy: -145.090 Base-Backbone interact. energy: -0.317 local terms energy: -133.714445 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -39.576 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: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -507.778847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.778847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.913142 (E_RNA) where: Base-Base interactions energy: -377.995 where: short stacking energy: -137.958 Base-Backbone interact. energy: -0.671 local terms energy: -131.247125 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -391.978002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.978002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.325001 (E_RNA) where: Base-Base interactions energy: -283.396 where: short stacking energy: -108.613 Base-Backbone interact. energy: -0.264 local terms energy: -125.664981 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 17.347 (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: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -611.947137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.947137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.042995 (E_RNA) where: Base-Base interactions energy: -448.142 where: short stacking energy: -174.434 Base-Backbone interact. energy: -0.004 local terms energy: -163.897710 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -51.204 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: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -614.087787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.087787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.537594 (E_RNA) where: Base-Base interactions energy: -444.062 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.003 local terms energy: -170.473339 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -50.421 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: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -592.827705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.827705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.872171 (E_RNA) where: Base-Base interactions energy: -442.977 where: short stacking energy: -173.753 Base-Backbone interact. energy: -0.174 local terms energy: -150.746894 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -590.135705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.135705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.402231 (E_RNA) where: Base-Base interactions energy: -437.005 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.001 local terms energy: -153.396039 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -592.317501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.317501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.518862 (E_RNA) where: Base-Base interactions energy: -440.164 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.001 local terms energy: -152.353456 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -50.980 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: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -585.590455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.590455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.914348 (E_RNA) where: Base-Base interactions energy: -438.779 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.212 local terms energy: -146.923170 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -47.022 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: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -574.463325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.463325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.700702 (E_RNA) where: Base-Base interactions energy: -427.230 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.002 local terms energy: -147.468862 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -48.404 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: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -510.321303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.321303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.754915 (E_RNA) where: Base-Base interactions energy: -392.448 where: short stacking energy: -148.637 Base-Backbone interact. energy: -0.439 local terms energy: -118.867417 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -506.109070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.109070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.683392 (E_RNA) where: Base-Base interactions energy: -377.860 where: short stacking energy: -138.396 Base-Backbone interact. energy: 0.743 local terms energy: -129.566675 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -380.105477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.105477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.434446 (E_RNA) where: Base-Base interactions energy: -279.696 where: short stacking energy: -111.244 Base-Backbone interact. energy: 0.215 local terms energy: -118.952778 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 18.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -605.414959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.414959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.732591 (E_RNA) where: Base-Base interactions energy: -449.983 where: short stacking energy: -173.785 Base-Backbone interact. energy: -0.452 local terms energy: -155.297831 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -601.794881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.794881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.900307 (E_RNA) where: Base-Base interactions energy: -436.870 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.007 local terms energy: -165.211032 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -601.404229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.404229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.562088 (E_RNA) where: Base-Base interactions energy: -440.873 where: short stacking energy: -173.891 Base-Backbone interact. energy: -0.001 local terms energy: -160.688097 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -583.408844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.408844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.716822 (E_RNA) where: Base-Base interactions energy: -429.673 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.587 local terms energy: -153.457148 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -589.893022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.893022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.188720 (E_RNA) where: Base-Base interactions energy: -431.664 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.004 local terms energy: -159.176915 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -583.494172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.494172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.810871 (E_RNA) where: Base-Base interactions energy: -426.482 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.001 local terms energy: -157.328019 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -49.719 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: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -563.833035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.833035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.169378 (E_RNA) where: Base-Base interactions energy: -423.720 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.000 local terms energy: -140.448617 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -47.169 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: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -521.792365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.792365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.193522 (E_RNA) where: Base-Base interactions energy: -402.724 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.808 local terms energy: -118.661621 where: bonds (distance) C4'-P energy: -10.693 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -507.432253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.432253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.640657 (E_RNA) where: Base-Base interactions energy: -369.038 where: short stacking energy: -143.786 Base-Backbone interact. energy: -1.033 local terms energy: -140.569922 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 3.208 (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: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -368.345230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.345230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.816109 (E_RNA) where: Base-Base interactions energy: -271.639 where: short stacking energy: -100.200 Base-Backbone interact. energy: 0.543 local terms energy: -114.719678 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 17.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -608.645544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.645544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.765568 (E_RNA) where: Base-Base interactions energy: -446.040 where: short stacking energy: -171.070 Base-Backbone interact. energy: 0.911 local terms energy: -163.803958 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -599.095193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.095193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.323409 (E_RNA) where: Base-Base interactions energy: -443.699 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.005 local terms energy: -155.619510 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -597.047391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.047391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.235018 (E_RNA) where: Base-Base interactions energy: -439.365 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.293 local terms energy: -157.577361 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -583.762806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.762806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.941550 (E_RNA) where: Base-Base interactions energy: -435.431 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.001 local terms energy: -148.509848 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -583.706906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.706906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.920719 (E_RNA) where: Base-Base interactions energy: -432.559 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.001 local terms energy: -151.360290 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -578.510806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.510806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.795836 (E_RNA) where: Base-Base interactions energy: -434.274 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.001 local terms energy: -144.520961 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -576.867151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.867151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.306524 (E_RNA) where: Base-Base interactions energy: -430.071 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.126 local terms energy: -147.109644 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -509.755693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.755693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.041373 (E_RNA) where: Base-Base interactions energy: -376.234 where: short stacking energy: -138.498 Base-Backbone interact. energy: -0.183 local terms energy: -137.624637 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -502.152006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.152006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.017203 (E_RNA) where: Base-Base interactions energy: -377.950 where: short stacking energy: -139.800 Base-Backbone interact. energy: -0.499 local terms energy: -128.568685 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -377.504988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.504988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.699667 (E_RNA) where: Base-Base interactions energy: -287.610 where: short stacking energy: -118.474 Base-Backbone interact. energy: -3.038 local terms energy: -106.052141 where: bonds (distance) C4'-P energy: -11.223 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 19.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -609.594099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.594099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.986635 (E_RNA) where: Base-Base interactions energy: -439.115 where: short stacking energy: -170.171 Base-Backbone interact. energy: -0.001 local terms energy: -170.870601 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -604.366541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.366541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.481137 (E_RNA) where: Base-Base interactions energy: -448.338 where: short stacking energy: -173.855 Base-Backbone interact. energy: -0.001 local terms energy: -157.513383 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -608.258499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.258499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.585712 (E_RNA) where: Base-Base interactions energy: -442.149 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.043 local terms energy: -166.393347 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -587.579728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.579728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.992437 (E_RNA) where: Base-Base interactions energy: -433.598 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.001 local terms energy: -154.392931 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -585.923808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.923808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.072641 (E_RNA) where: Base-Base interactions energy: -426.025 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.003 local terms energy: -160.044006 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -568.995993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.995993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.160436 (E_RNA) where: Base-Base interactions energy: -421.774 where: short stacking energy: -164.349 Base-Backbone interact. energy: -0.611 local terms energy: -146.775500 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -579.513908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.513908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.932259 (E_RNA) where: Base-Base interactions energy: -431.892 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.001 local terms energy: -148.039373 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -511.993172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.993172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.722898 (E_RNA) where: Base-Base interactions energy: -384.792 where: short stacking energy: -134.230 Base-Backbone interact. energy: -1.331 local terms energy: -126.600301 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -35.326 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: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -505.688219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.688219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.949940 (E_RNA) where: Base-Base interactions energy: -374.808 where: short stacking energy: -140.215 Base-Backbone interact. energy: 4.017 local terms energy: -135.158355 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -344.209790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.209790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.045420 (E_RNA) where: Base-Base interactions energy: -248.621 where: short stacking energy: -104.069 Base-Backbone interact. energy: 0.623 local terms energy: -118.047191 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 21.836 (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: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -608.981617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.981617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.319733 (E_RNA) where: Base-Base interactions energy: -441.266 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.136 local terms energy: -167.917632 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -614.126493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.126493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.189809 (E_RNA) where: Base-Base interactions energy: -451.364 where: short stacking energy: -174.130 Base-Backbone interact. energy: -0.001 local terms energy: -162.824900 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -596.418928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.418928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.659834 (E_RNA) where: Base-Base interactions energy: -444.202 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.014 local terms energy: -152.443419 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -591.297166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.297166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.626623 (E_RNA) where: Base-Base interactions energy: -435.386 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.001 local terms energy: -156.239606 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -48.587 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: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -579.577878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.577878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.071038 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.042 local terms energy: -148.387136 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -578.049504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.049504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.345201 (E_RNA) where: Base-Base interactions energy: -425.509 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.001 local terms energy: -152.835180 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -49.467 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: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -587.390450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.390450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.583827 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.001 local terms energy: -160.086544 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -49.086 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: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -525.890095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.890095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.177223 (E_RNA) where: Base-Base interactions energy: -395.771 where: short stacking energy: -149.994 Base-Backbone interact. energy: 0.540 local terms energy: -130.946604 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -511.198885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.198885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.742086 (E_RNA) where: Base-Base interactions energy: -373.290 where: short stacking energy: -144.600 Base-Backbone interact. energy: -1.659 local terms energy: -137.793448 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -348.332093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.332093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.641942 (E_RNA) where: Base-Base interactions energy: -269.260 where: short stacking energy: -104.838 Base-Backbone interact. energy: -0.375 local terms energy: -100.006765 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 21.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -612.890778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.890778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.993890 (E_RNA) where: Base-Base interactions energy: -443.527 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.282 local terms energy: -169.184929 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -50.257 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: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -607.574508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.574508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.670234 (E_RNA) where: Base-Base interactions energy: -436.684 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.004 local terms energy: -172.792867 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -591.378175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.378175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.862761 (E_RNA) where: Base-Base interactions energy: -427.273 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.048 local terms energy: -164.541474 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -594.004191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.004191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.278014 (E_RNA) where: Base-Base interactions energy: -437.981 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.002 local terms energy: -156.295069 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -580.464454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.464454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.765627 (E_RNA) where: Base-Base interactions energy: -429.442 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.157 local terms energy: -152.532590 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -580.814714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.814714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958768 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.014 local terms energy: -159.251161 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -572.146352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.146352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.604701 (E_RNA) where: Base-Base interactions energy: -428.780 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.001 local terms energy: -143.824151 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -48.447 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: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -500.695681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.695681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.231514 (E_RNA) where: Base-Base interactions energy: -373.105 where: short stacking energy: -135.177 Base-Backbone interact. energy: 2.895 local terms energy: -132.021487 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -533.364859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.364859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.087706 (E_RNA) where: Base-Base interactions energy: -397.481 where: short stacking energy: -147.401 Base-Backbone interact. energy: -1.056 local terms energy: -135.551188 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -40.451 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: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -371.005802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.005802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.575843 (E_RNA) where: Base-Base interactions energy: -276.564 where: short stacking energy: -99.435 Base-Backbone interact. energy: -0.320 local terms energy: -112.692217 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 18.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -612.784665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.784665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.982889 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.211 local terms energy: -174.837001 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -604.977959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.977959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.281462 (E_RNA) where: Base-Base interactions energy: -441.551 where: short stacking energy: -173.698 Base-Backbone interact. energy: -0.001 local terms energy: -163.730017 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -49.269 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: 172 Temperature: 1.000000 Total energy: -599.936550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.936550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.075446 (E_RNA) where: Base-Base interactions energy: -441.604 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.005 local terms energy: -158.466771 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -52.018 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: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -591.648204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.648204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.817494 (E_RNA) where: Base-Base interactions energy: -443.396 where: short stacking energy: -172.298 Base-Backbone interact. energy: -0.127 local terms energy: -148.294183 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -49.990 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: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -579.587164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.587164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.403799 (E_RNA) where: Base-Base interactions energy: -427.335 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.007 local terms energy: -153.061988 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -575.821319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.821319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.988147 (E_RNA) where: Base-Base interactions energy: -419.708 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.243 local terms energy: -156.036853 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -575.425620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.425620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.945057 (E_RNA) where: Base-Base interactions energy: -426.387 where: short stacking energy: -167.977 Base-Backbone interact. energy: -0.278 local terms energy: -149.279875 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -503.802149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.802149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.576894 (E_RNA) where: Base-Base interactions energy: -374.933 where: short stacking energy: -135.727 Base-Backbone interact. energy: -0.614 local terms energy: -132.030057 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -516.322083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.322083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.580203 (E_RNA) where: Base-Base interactions energy: -377.114 where: short stacking energy: -140.092 Base-Backbone interact. energy: 0.488 local terms energy: -140.954448 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -358.758265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.758265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.175958 (E_RNA) where: Base-Base interactions energy: -264.487 where: short stacking energy: -105.137 Base-Backbone interact. energy: -0.326 local terms energy: -124.362861 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 30.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -606.232382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.232382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.377654 (E_RNA) where: Base-Base interactions energy: -440.391 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.002 local terms energy: -165.984742 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -607.896023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.896023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.293209 (E_RNA) where: Base-Base interactions energy: -443.852 where: short stacking energy: -174.259 Base-Backbone interact. energy: -0.000 local terms energy: -164.441228 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -48.288 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: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -599.843589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.843589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.957856 (E_RNA) where: Base-Base interactions energy: -437.025 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.238 local terms energy: -162.694708 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -598.808258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.808258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.039829 (E_RNA) where: Base-Base interactions energy: -432.864 where: short stacking energy: -170.942 Base-Backbone interact. energy: -0.002 local terms energy: -166.173606 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -575.639553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.639553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.818264 (E_RNA) where: Base-Base interactions energy: -426.276 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.284 local terms energy: -149.258373 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -580.807391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.807391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.107531 (E_RNA) where: Base-Base interactions energy: -430.399 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.001 local terms energy: -150.707897 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -571.748830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.748830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.018409 (E_RNA) where: Base-Base interactions energy: -422.671 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.001 local terms energy: -149.345674 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -523.839913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.839913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.495061 (E_RNA) where: Base-Base interactions energy: -391.259 where: short stacking energy: -148.043 Base-Backbone interact. energy: 0.230 local terms energy: -133.465471 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -481.566276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.566276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.479287 (E_RNA) where: Base-Base interactions energy: -370.449 where: short stacking energy: -136.880 Base-Backbone interact. energy: 2.080 local terms energy: -121.140708 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -386.882345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.882345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.126599 (E_RNA) where: Base-Base interactions energy: -310.587 where: short stacking energy: -108.253 Base-Backbone interact. energy: 0.391 local terms energy: -96.930507 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 20.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -611.806881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.806881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.063907 (E_RNA) where: Base-Base interactions energy: -440.038 where: short stacking energy: -172.027 Base-Backbone interact. energy: -0.002 local terms energy: -172.023217 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -50.773 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: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -605.434854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.434854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.667464 (E_RNA) where: Base-Base interactions energy: -440.872 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.003 local terms energy: -165.237275 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -599.938246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.938246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.948248 (E_RNA) where: Base-Base interactions energy: -443.641 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.001 local terms energy: -156.306942 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -51.425 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: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -591.822792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.822792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.149962 (E_RNA) where: Base-Base interactions energy: -441.413 where: short stacking energy: -170.089 Base-Backbone interact. energy: -0.002 local terms energy: -150.735348 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -49.570 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: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -589.885327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.885327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.958864 (E_RNA) where: Base-Base interactions energy: -433.258 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.000 local terms energy: -156.700295 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -581.750250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.750250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.800659 (E_RNA) where: Base-Base interactions energy: -422.610 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.004 local terms energy: -159.186772 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -51.029 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: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -576.701512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.701512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.073776 (E_RNA) where: Base-Base interactions energy: -431.509 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.001 local terms energy: -149.161204 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.598 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -522.227525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.227525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.588255 (E_RNA) where: Base-Base interactions energy: -388.015 where: short stacking energy: -143.621 Base-Backbone interact. energy: 1.398 local terms energy: -135.971174 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -472.579915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.579915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.514975 (E_RNA) where: Base-Base interactions energy: -346.228 where: short stacking energy: -126.272 Base-Backbone interact. energy: -0.502 local terms energy: -128.907484 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -378.428710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.428710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.579435 (E_RNA) where: Base-Base interactions energy: -282.334 where: short stacking energy: -107.057 Base-Backbone interact. energy: -0.217 local terms energy: -117.028276 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 21.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -611.583915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.583915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.891187 (E_RNA) where: Base-Base interactions energy: -452.478 where: short stacking energy: -179.150 Base-Backbone interact. energy: -0.001 local terms energy: -159.411818 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -605.018676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.018676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.141754 (E_RNA) where: Base-Base interactions energy: -447.267 where: short stacking energy: -174.024 Base-Backbone interact. energy: -0.000 local terms energy: -159.045938 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -599.476677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.476677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.924013 (E_RNA) where: Base-Base interactions energy: -432.411 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.004 local terms energy: -167.520449 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -601.826482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.826482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.021262 (E_RNA) where: Base-Base interactions energy: -441.889 where: short stacking energy: -175.542 Base-Backbone interact. energy: -0.413 local terms energy: -159.719468 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -581.335624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.335624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.105540 (E_RNA) where: Base-Base interactions energy: -423.397 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.001 local terms energy: -158.810625 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.770 (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: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -568.155451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.155451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.563258 (E_RNA) where: Base-Base interactions energy: -428.804 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.002 local terms energy: -139.922800 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -569.610675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.610675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.764908 (E_RNA) where: Base-Base interactions energy: -422.141 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.002 local terms energy: -147.621595 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -49.641 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: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -487.494771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.494771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.329135 (E_RNA) where: Base-Base interactions energy: -369.361 where: short stacking energy: -137.501 Base-Backbone interact. energy: -1.228 local terms energy: -121.740445 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -499.182779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.182779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.695077 (E_RNA) where: Base-Base interactions energy: -366.220 where: short stacking energy: -130.991 Base-Backbone interact. energy: -0.105 local terms energy: -136.369736 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -38.387 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: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -381.944223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.944223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.336778 (E_RNA) where: Base-Base interactions energy: -295.771 where: short stacking energy: -116.689 Base-Backbone interact. energy: -0.608 local terms energy: -103.957977 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 18.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -617.560673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.560673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.708926 (E_RNA) where: Base-Base interactions energy: -448.289 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.001 local terms energy: -170.009124 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -603.855846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.855846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.890906 (E_RNA) where: Base-Base interactions energy: -445.083 where: short stacking energy: -169.947 Base-Backbone interact. energy: -0.001 local terms energy: -158.807132 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -605.253953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.253953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.611178 (E_RNA) where: Base-Base interactions energy: -443.840 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.001 local terms energy: -161.769895 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -591.964492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.964492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.718295 (E_RNA) where: Base-Base interactions energy: -438.040 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.168 local terms energy: -154.510971 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -584.262960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.262960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.464665 (E_RNA) where: Base-Base interactions energy: -435.910 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.001 local terms energy: -149.277451 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -571.005007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.005007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.670364 (E_RNA) where: Base-Base interactions energy: -419.848 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.000 local terms energy: -151.917515 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.665 (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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -581.604274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.604274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.900885 (E_RNA) where: Base-Base interactions energy: -426.057 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.001 local terms energy: -156.651509 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -488.455252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.455252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.351235 (E_RNA) where: Base-Base interactions energy: -372.382 where: short stacking energy: -141.462 Base-Backbone interact. energy: 1.201 local terms energy: -119.169818 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 1.896 (S_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: 176 Temperature: 1.300000 Total energy: -482.917383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.917383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.260903 (E_RNA) where: Base-Base interactions energy: -367.303 where: short stacking energy: -135.129 Base-Backbone interact. energy: 2.721 local terms energy: -127.678353 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -398.097829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.097829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.585156 (E_RNA) where: Base-Base interactions energy: -293.432 where: short stacking energy: -103.170 Base-Backbone interact. energy: 0.150 local terms energy: -116.302847 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 11.487 (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: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -610.712722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.712722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.162500 (E_RNA) where: Base-Base interactions energy: -446.190 where: short stacking energy: -171.822 Base-Backbone interact. energy: -0.002 local terms energy: -164.969807 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -601.774446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.774446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.930127 (E_RNA) where: Base-Base interactions energy: -439.337 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.003 local terms energy: -162.589892 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -50.146 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: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -604.256597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.256597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.484637 (E_RNA) where: Base-Base interactions energy: -434.469 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.005 local terms energy: -170.011196 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -582.586430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.586430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.758515 (E_RNA) where: Base-Base interactions energy: -435.417 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.022 local terms energy: -147.319693 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -583.601881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.601881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.877342 (E_RNA) where: Base-Base interactions energy: -428.003 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.283 local terms energy: -155.591144 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -47.411 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: 177 Temperature: 1.150000 Total energy: -570.001259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.001259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.310571 (E_RNA) where: Base-Base interactions energy: -431.382 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.012 local terms energy: -138.916622 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -47.164 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: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -567.286685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.286685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.486065 (E_RNA) where: Base-Base interactions energy: -416.325 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.122 local terms energy: -151.039703 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -48.389 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: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -497.280367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.280367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.374876 (E_RNA) where: Base-Base interactions energy: -359.219 where: short stacking energy: -127.762 Base-Backbone interact. energy: -1.996 local terms energy: -137.160191 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -37.949 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: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -498.212814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.212814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.521988 (E_RNA) where: Base-Base interactions energy: -372.754 where: short stacking energy: -144.212 Base-Backbone interact. energy: 4.388 local terms energy: -131.155455 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -387.938213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.938213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.346299 (E_RNA) where: Base-Base interactions energy: -292.727 where: short stacking energy: -102.454 Base-Backbone interact. energy: 3.346 local terms energy: -115.965179 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 17.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -613.000879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.000879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.161285 (E_RNA) where: Base-Base interactions energy: -443.369 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.001 local terms energy: -169.791320 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -50.165 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: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -610.489620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.489620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.708068 (E_RNA) where: Base-Base interactions energy: -443.179 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.000 local terms energy: -167.528783 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -613.177022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.177022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.381887 (E_RNA) where: Base-Base interactions energy: -446.180 where: short stacking energy: -174.010 Base-Backbone interact. energy: -0.000 local terms energy: -167.202095 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -53.450 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: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -577.488104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.488104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.050233 (E_RNA) where: Base-Base interactions energy: -427.648 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.008 local terms energy: -150.524888 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -587.264957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.264957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.538145 (E_RNA) where: Base-Base interactions energy: -433.285 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.002 local terms energy: -154.252094 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -48.521 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: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -577.117414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.117414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.337094 (E_RNA) where: Base-Base interactions energy: -425.572 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.005 local terms energy: -151.760882 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -48.096 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: 178 Temperature: 1.200000 Total energy: -563.385696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.385696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.516982 (E_RNA) where: Base-Base interactions energy: -414.480 where: short stacking energy: -158.514 Base-Backbone interact. energy: -0.004 local terms energy: -149.033903 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -514.790154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.790154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.710952 (E_RNA) where: Base-Base interactions energy: -380.513 where: short stacking energy: -134.794 Base-Backbone interact. energy: -0.126 local terms energy: -135.072641 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -504.376791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.376791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.183993 (E_RNA) where: Base-Base interactions energy: -374.162 where: short stacking energy: -139.724 Base-Backbone interact. energy: 1.227 local terms energy: -132.249214 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -389.322163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.322163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.318494 (E_RNA) where: Base-Base interactions energy: -292.715 where: short stacking energy: -106.696 Base-Backbone interact. energy: 0.237 local terms energy: -110.841091 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -25.531 Dist. restrs. and SS energy: 13.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -613.713779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.713779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.004958 (E_RNA) where: Base-Base interactions energy: -452.317 where: short stacking energy: -177.040 Base-Backbone interact. energy: -0.001 local terms energy: -161.687295 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -49.727 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: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -602.924630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.924630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.075397 (E_RNA) where: Base-Base interactions energy: -440.693 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.003 local terms energy: -162.378924 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -608.569695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.569695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.754823 (E_RNA) where: Base-Base interactions energy: -440.037 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.042 local terms energy: -168.676458 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -588.765338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.765338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.165335 (E_RNA) where: Base-Base interactions energy: -433.357 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.001 local terms energy: -155.807614 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -48.263 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: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -578.221836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.221836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.494306 (E_RNA) where: Base-Base interactions energy: -433.481 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.003 local terms energy: -145.914778 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -589.757454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.757454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.877580 (E_RNA) where: Base-Base interactions energy: -433.175 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.001 local terms energy: -159.880620 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -573.324306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.324306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.552207 (E_RNA) where: Base-Base interactions energy: -422.156 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.123 local terms energy: -151.272951 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -509.712974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.712974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.262154 (E_RNA) where: Base-Base interactions energy: -374.986 where: short stacking energy: -137.317 Base-Backbone interact. energy: -0.778 local terms energy: -136.498186 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -483.135186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.135186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.867881 (E_RNA) where: Base-Base interactions energy: -366.118 where: short stacking energy: -140.986 Base-Backbone interact. energy: -0.457 local terms energy: -123.293342 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -374.961300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.961300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.188351 (E_RNA) where: Base-Base interactions energy: -274.307 where: short stacking energy: -98.549 Base-Backbone interact. energy: -1.105 local terms energy: -116.776799 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 17.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -612.379639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.379639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.664263 (E_RNA) where: Base-Base interactions energy: -448.144 where: short stacking energy: -175.853 Base-Backbone interact. energy: -0.281 local terms energy: -164.239110 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -605.743676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.743676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.007597 (E_RNA) where: Base-Base interactions energy: -438.549 where: short stacking energy: -172.421 Base-Backbone interact. energy: -0.306 local terms energy: -167.152457 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -49.389 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: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -596.722125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.722125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.157123 (E_RNA) where: Base-Base interactions energy: -432.190 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.002 local terms energy: -164.964965 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -594.260069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.260069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.399982 (E_RNA) where: Base-Base interactions energy: -438.051 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.003 local terms energy: -156.345937 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -50.603 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: 180 Temperature: 1.100000 Total energy: -590.914406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.914406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.028716 (E_RNA) where: Base-Base interactions energy: -433.173 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.290 local terms energy: -157.935605 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -577.088970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.088970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.596202 (E_RNA) where: Base-Base interactions energy: -425.816 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.009 local terms energy: -151.771801 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -563.420296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.420296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.599386 (E_RNA) where: Base-Base interactions energy: -429.464 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.001 local terms energy: -134.134243 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -49.458 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: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -518.991633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.991633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.353092 (E_RNA) where: Base-Base interactions energy: -384.947 where: short stacking energy: -147.068 Base-Backbone interact. energy: 1.047 local terms energy: -136.453553 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -487.053144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.053144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.466288 (E_RNA) where: Base-Base interactions energy: -365.369 where: short stacking energy: -129.348 Base-Backbone interact. energy: 0.291 local terms energy: -122.387934 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -370.429451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.429451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.445667 (E_RNA) where: Base-Base interactions energy: -272.972 where: short stacking energy: -100.925 Base-Backbone interact. energy: -0.949 local terms energy: -118.524743 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -20.319 Dist. restrs. and SS energy: 22.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -606.576086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.576086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.626901 (E_RNA) where: Base-Base interactions energy: -440.145 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.005 local terms energy: -167.344147 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -603.701383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.701383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.988301 (E_RNA) where: Base-Base interactions energy: -439.167 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.007 local terms energy: -164.814271 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -599.111910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.111910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.387009 (E_RNA) where: Base-Base interactions energy: -438.422 where: short stacking energy: -173.248 Base-Backbone interact. energy: -0.000 local terms energy: -160.964655 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -594.011750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.011750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.284976 (E_RNA) where: Base-Base interactions energy: -433.989 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.001 local terms energy: -160.402629 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.273 (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: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -577.228820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.228820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.710307 (E_RNA) where: Base-Base interactions energy: -427.456 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.044 local terms energy: -151.229319 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -575.766792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.766792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.189419 (E_RNA) where: Base-Base interactions energy: -425.556 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.005 local terms energy: -150.628022 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -46.521 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: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -557.538175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.538175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.740271 (E_RNA) where: Base-Base interactions energy: -427.700 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.322 local terms energy: -129.717749 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -49.615 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: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -514.427568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.427568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.895455 (E_RNA) where: Base-Base interactions energy: -392.359 where: short stacking energy: -147.953 Base-Backbone interact. energy: 3.786 local terms energy: -126.681095 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -516.765418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.765418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.125231 (E_RNA) where: Base-Base interactions energy: -379.363 where: short stacking energy: -142.155 Base-Backbone interact. energy: 2.780 local terms energy: -141.541653 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 1.360 (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: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -414.993840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.993840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.452878 (E_RNA) where: Base-Base interactions energy: -320.975 where: short stacking energy: -113.351 Base-Backbone interact. energy: -0.068 local terms energy: -105.409679 where: bonds (distance) C4'-P energy: -7.198 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 11.459 (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: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -607.722623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.722623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.089377 (E_RNA) where: Base-Base interactions energy: -444.565 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.001 local terms energy: -163.524011 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.995 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: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -604.490163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.490163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.759896 (E_RNA) where: Base-Base interactions energy: -441.221 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.042 local terms energy: -165.905729 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -597.834356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.834356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.402016 (E_RNA) where: Base-Base interactions energy: -432.179 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.212 local terms energy: -166.010979 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -576.068933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.068933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.435568 (E_RNA) where: Base-Base interactions energy: -425.831 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.006 local terms energy: -150.598611 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -45.857 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: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -579.617989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.617989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.932500 (E_RNA) where: Base-Base interactions energy: -426.474 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.362 local terms energy: -153.096939 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -48.263 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: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -575.034474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.034474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.544996 (E_RNA) where: Base-Base interactions energy: -437.378 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.042 local terms energy: -138.124737 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -555.285122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.285122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.477738 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.493 local terms energy: -141.562319 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -503.548015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.548015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.486886 (E_RNA) where: Base-Base interactions energy: -375.813 where: short stacking energy: -145.549 Base-Backbone interact. energy: 0.949 local terms energy: -130.630273 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -508.901176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.901176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.575151 (E_RNA) where: Base-Base interactions energy: -378.078 where: short stacking energy: -139.091 Base-Backbone interact. energy: -0.150 local terms energy: -131.347113 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -376.347199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.347199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.846967 (E_RNA) where: Base-Base interactions energy: -284.538 where: short stacking energy: -101.258 Base-Backbone interact. energy: 0.443 local terms energy: -107.751991 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 15.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -611.452848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.452848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.809724 (E_RNA) where: Base-Base interactions energy: -445.100 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.000 local terms energy: -166.709717 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -607.510866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.510866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.738780 (E_RNA) where: Base-Base interactions energy: -441.662 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.124 local terms energy: -165.951998 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -48.721 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: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -598.810948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.810948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.083872 (E_RNA) where: Base-Base interactions energy: -438.821 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.001 local terms energy: -160.261718 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -53.180 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -588.137445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.137445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.234165 (E_RNA) where: Base-Base interactions energy: -428.945 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.118 local terms energy: -159.172122 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -573.026276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.026276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.074070 (E_RNA) where: Base-Base interactions energy: -424.976 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.246 local terms energy: -147.852510 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -49.677 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: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -571.851937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.851937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.433961 (E_RNA) where: Base-Base interactions energy: -433.054 where: short stacking energy: -169.542 Base-Backbone interact. energy: -0.002 local terms energy: -139.378684 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -49.976 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: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -560.531786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.531786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.561128 (E_RNA) where: Base-Base interactions energy: -418.715 where: short stacking energy: -153.050 Base-Backbone interact. energy: -0.009 local terms energy: -141.837031 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -508.533662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.533662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.385994 (E_RNA) where: Base-Base interactions energy: -376.509 where: short stacking energy: -137.157 Base-Backbone interact. energy: 0.845 local terms energy: -133.721899 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -490.697756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.697756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.547452 (E_RNA) where: Base-Base interactions energy: -369.854 where: short stacking energy: -144.656 Base-Backbone interact. energy: -0.015 local terms energy: -124.376630 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -387.593695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.593695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.185196 (E_RNA) where: Base-Base interactions energy: -280.827 where: short stacking energy: -104.848 Base-Backbone interact. energy: 1.633 local terms energy: -123.991282 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -27.717 Dist. restrs. and SS energy: 15.592 (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: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -609.708285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.708285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.809090 (E_RNA) where: Base-Base interactions energy: -443.294 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.001 local terms energy: -166.514395 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -51.817 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: 184 Temperature: 0.950000 Total energy: -599.704673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.704673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.986123 (E_RNA) where: Base-Base interactions energy: -441.388 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.002 local terms energy: -158.596247 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -601.081907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.081907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.371560 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -171.169 Base-Backbone interact. energy: -0.002 local terms energy: -162.490125 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.359 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: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -600.326267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.326267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.486610 (E_RNA) where: Base-Base interactions energy: -441.430 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.242 local terms energy: -158.814834 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -588.884177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.884177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.993738 (E_RNA) where: Base-Base interactions energy: -426.860 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.000 local terms energy: -162.133116 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -49.721 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: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -565.554692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.554692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.027524 (E_RNA) where: Base-Base interactions energy: -416.865 where: short stacking energy: -159.785 Base-Backbone interact. energy: -0.200 local terms energy: -148.961833 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -559.789947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.789947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.941210 (E_RNA) where: Base-Base interactions energy: -421.265 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.003 local terms energy: -138.673190 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -478.514018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.514018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.174878 (E_RNA) where: Base-Base interactions energy: -366.142 where: short stacking energy: -128.268 Base-Backbone interact. energy: -0.486 local terms energy: -112.546228 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -483.515857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.515857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.149485 (E_RNA) where: Base-Base interactions energy: -360.645 where: short stacking energy: -133.822 Base-Backbone interact. energy: -0.694 local terms energy: -123.810899 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -387.622422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.622422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.564765 (E_RNA) where: Base-Base interactions energy: -297.543 where: short stacking energy: -117.859 Base-Backbone interact. energy: 4.868 local terms energy: -110.889070 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 15.942 (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: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -606.240065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.240065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.442855 (E_RNA) where: Base-Base interactions energy: -441.424 where: short stacking energy: -171.101 Base-Backbone interact. energy: -0.001 local terms energy: -165.017481 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -601.593497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.593497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.730282 (E_RNA) where: Base-Base interactions energy: -442.883 where: short stacking energy: -172.338 Base-Backbone interact. energy: -0.123 local terms energy: -159.430100 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -599.861190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.861190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.406308 (E_RNA) where: Base-Base interactions energy: -441.306 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.007 local terms energy: -159.092693 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -597.043202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.043202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.392427 (E_RNA) where: Base-Base interactions energy: -442.803 where: short stacking energy: -174.687 Base-Backbone interact. energy: -0.005 local terms energy: -154.585264 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -595.236905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.236905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.484836 (E_RNA) where: Base-Base interactions energy: -444.511 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.002 local terms energy: -150.971930 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -45.964 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: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -570.185842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.185842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804348 (E_RNA) where: Base-Base interactions energy: -419.479 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.002 local terms energy: -151.323496 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -49.227 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: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -563.290043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.290043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.796807 (E_RNA) where: Base-Base interactions energy: -418.615 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.005 local terms energy: -145.176993 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.100 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: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -508.265143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.265143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.853817 (E_RNA) where: Base-Base interactions energy: -380.305 where: short stacking energy: -134.186 Base-Backbone interact. energy: -0.768 local terms energy: -127.780102 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -475.788043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.788043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.599412 (E_RNA) where: Base-Base interactions energy: -347.170 where: short stacking energy: -127.308 Base-Backbone interact. energy: -0.368 local terms energy: -130.062243 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -35.931 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: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -339.239510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.239510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.993030 (E_RNA) where: Base-Base interactions energy: -263.349 where: short stacking energy: -88.874 Base-Backbone interact. energy: -0.396 local terms energy: -95.247788 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 19.754 (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: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -611.136761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.136761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.221890 (E_RNA) where: Base-Base interactions energy: -449.083 where: short stacking energy: -176.129 Base-Backbone interact. energy: -0.166 local terms energy: -162.133944 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -602.389752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.389752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.030356 (E_RNA) where: Base-Base interactions energy: -428.603 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.000 local terms energy: -174.427351 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -598.653384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.653384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.837242 (E_RNA) where: Base-Base interactions energy: -435.808 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.243 local terms energy: -162.786287 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -598.476538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.476538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.657557 (E_RNA) where: Base-Base interactions energy: -442.851 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.239 local terms energy: -156.798940 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -583.340267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.340267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.521011 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.002 local terms energy: -147.863672 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -49.702 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: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -585.575573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.575573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.798158 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.002 local terms energy: -159.374087 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -556.018807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.018807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.529808 (E_RNA) where: Base-Base interactions energy: -412.542 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.005 local terms energy: -143.983079 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -49.246 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: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -495.461451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.461451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.252410 (E_RNA) where: Base-Base interactions energy: -362.284 where: short stacking energy: -135.066 Base-Backbone interact. energy: -0.218 local terms energy: -135.749882 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 2.791 (S_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: 186 Temperature: 1.300000 Total energy: -467.121886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.121886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.134033 (E_RNA) where: Base-Base interactions energy: -348.246 where: short stacking energy: -132.609 Base-Backbone interact. energy: 2.641 local terms energy: -130.178642 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -331.581811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.581811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.613262 (E_RNA) where: Base-Base interactions energy: -248.693 where: short stacking energy: -94.282 Base-Backbone interact. energy: 2.034 local terms energy: -103.953962 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 19.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -606.496769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.496769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.625477 (E_RNA) where: Base-Base interactions energy: -445.125 where: short stacking energy: -172.761 Base-Backbone interact. energy: -0.290 local terms energy: -161.210038 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -600.304430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.304430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.791245 (E_RNA) where: Base-Base interactions energy: -437.665 where: short stacking energy: -171.524 Base-Backbone interact. energy: -0.044 local terms energy: -163.082545 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -603.525671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.525671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.707156 (E_RNA) where: Base-Base interactions energy: -441.931 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.001 local terms energy: -161.774473 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -592.610040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.610040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.884469 (E_RNA) where: Base-Base interactions energy: -437.885 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.122 local terms energy: -154.877863 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -584.035404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.035404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.415026 (E_RNA) where: Base-Base interactions energy: -426.795 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.003 local terms energy: -157.617384 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -571.640430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.640430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.784052 (E_RNA) where: Base-Base interactions energy: -424.831 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.004 local terms energy: -146.948967 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -581.615092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.615092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.132496 (E_RNA) where: Base-Base interactions energy: -429.084 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.017 local terms energy: -153.031241 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -49.997 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: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -501.300368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.300368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.605188 (E_RNA) where: Base-Base interactions energy: -375.344 where: short stacking energy: -143.900 Base-Backbone interact. energy: -0.465 local terms energy: -126.870545 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 1.305 (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: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -483.344910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.344910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.354467 (E_RNA) where: Base-Base interactions energy: -371.218 where: short stacking energy: -139.077 Base-Backbone interact. energy: 1.561 local terms energy: -115.696899 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -400.087869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.087869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.561296 (E_RNA) where: Base-Base interactions energy: -310.116 where: short stacking energy: -98.684 Base-Backbone interact. energy: -0.124 local terms energy: -97.321098 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -612.102599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.102599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.199125 (E_RNA) where: Base-Base interactions energy: -444.797 where: short stacking energy: -174.763 Base-Backbone interact. energy: -0.003 local terms energy: -167.398899 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -51.850 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: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -599.707666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.707666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.098868 (E_RNA) where: Base-Base interactions energy: -437.830 where: short stacking energy: -171.482 Base-Backbone interact. energy: -0.004 local terms energy: -162.449030 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -595.457431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.457431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.552799 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.001 local terms energy: -160.039425 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.028 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: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -586.436915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.436915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.798410 (E_RNA) where: Base-Base interactions energy: -431.954 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.002 local terms energy: -154.842453 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -50.400 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: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -586.987781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.987781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.489190 (E_RNA) where: Base-Base interactions energy: -433.807 where: short stacking energy: -169.513 Base-Backbone interact. energy: 2.399 local terms energy: -157.103074 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -578.014110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.014110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.385527 (E_RNA) where: Base-Base interactions energy: -428.066 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.600 local terms energy: -149.718798 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -513.359110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.359110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.345326 (E_RNA) where: Base-Base interactions energy: -388.149 where: short stacking energy: -142.594 Base-Backbone interact. energy: 0.151 local terms energy: -126.347169 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -40.489 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: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -573.794393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.794393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.174121 (E_RNA) where: Base-Base interactions energy: -424.793 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.001 local terms energy: -149.379951 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -49.758 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: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -493.624948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.624948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.595090 (E_RNA) where: Base-Base interactions energy: -368.396 where: short stacking energy: -141.831 Base-Backbone interact. energy: -0.271 local terms energy: -126.928058 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -443.112525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.112525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.078590 (E_RNA) where: Base-Base interactions energy: -329.391 where: short stacking energy: -133.549 Base-Backbone interact. energy: -0.353 local terms energy: -124.334912 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 10.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -605.973538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.973538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.999754 (E_RNA) where: Base-Base interactions energy: -444.390 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.014 local terms energy: -162.023037 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -608.221176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.221176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.599881 (E_RNA) where: Base-Base interactions energy: -443.159 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.211 local terms energy: -165.229361 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -601.140159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.140159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.319904 (E_RNA) where: Base-Base interactions energy: -444.225 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.001 local terms energy: -160.220033 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -594.890012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.890012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.063949 (E_RNA) where: Base-Base interactions energy: -439.087 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.001 local terms energy: -155.976153 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -584.439672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.439672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.565741 (E_RNA) where: Base-Base interactions energy: -430.710 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.001 local terms energy: -153.854622 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -47.364 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: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -574.429874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.429874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.612142 (E_RNA) where: Base-Base interactions energy: -425.287 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.123 local terms energy: -149.202079 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -47.499 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: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -505.444524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.444524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.295401 (E_RNA) where: Base-Base interactions energy: -381.072 where: short stacking energy: -145.180 Base-Backbone interact. energy: -1.518 local terms energy: -123.750615 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -558.203291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.203291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.609914 (E_RNA) where: Base-Base interactions energy: -407.922 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.062 local terms energy: -150.625809 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -50.250 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: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -491.227206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.227206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.493887 (E_RNA) where: Base-Base interactions energy: -357.087 where: short stacking energy: -131.778 Base-Backbone interact. energy: 4.323 local terms energy: -139.729839 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -438.844543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.844543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.992018 (E_RNA) where: Base-Base interactions energy: -336.895 where: short stacking energy: -133.783 Base-Backbone interact. energy: 13.241 local terms energy: -127.338848 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 12.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -612.480959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.480959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.526790 (E_RNA) where: Base-Base interactions energy: -446.599 where: short stacking energy: -172.834 Base-Backbone interact. energy: -0.046 local terms energy: -165.882510 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -51.150 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: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -602.430263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.430263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.588661 (E_RNA) where: Base-Base interactions energy: -447.413 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.000 local terms energy: -155.175584 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -603.163560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.163560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.522612 (E_RNA) where: Base-Base interactions energy: -444.848 where: short stacking energy: -174.652 Base-Backbone interact. energy: -0.001 local terms energy: -158.674101 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -50.019 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: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -601.927543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.927543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.209066 (E_RNA) where: Base-Base interactions energy: -442.823 where: short stacking energy: -181.294 Base-Backbone interact. energy: -0.167 local terms energy: -159.421333 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -589.517767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.517767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.979054 (E_RNA) where: Base-Base interactions energy: -432.634 where: short stacking energy: -173.499 Base-Backbone interact. energy: -0.004 local terms energy: -157.341826 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -48.866 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: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -571.464827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.464827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.763442 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.003 local terms energy: -144.485049 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -570.011232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.011232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.298295 (E_RNA) where: Base-Base interactions energy: -424.645 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.003 local terms energy: -145.650517 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -505.913917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.913917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.760955 (E_RNA) where: Base-Base interactions energy: -378.916 where: short stacking energy: -138.403 Base-Backbone interact. energy: -1.175 local terms energy: -127.842838 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -516.623197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.623197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.214208 (E_RNA) where: Base-Base interactions energy: -390.186 where: short stacking energy: -141.654 Base-Backbone interact. energy: -0.275 local terms energy: -126.753703 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -447.549086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.549086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.815005 (E_RNA) where: Base-Base interactions energy: -328.105 where: short stacking energy: -117.666 Base-Backbone interact. energy: -0.415 local terms energy: -135.295065 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -34.230 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: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -617.986659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.986659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.580374 (E_RNA) where: Base-Base interactions energy: -451.185 where: short stacking energy: -177.468 Base-Backbone interact. energy: -0.084 local terms energy: -167.312189 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -597.015430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.015430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.101837 (E_RNA) where: Base-Base interactions energy: -443.168 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.577 local terms energy: -154.671147 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -597.260574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.260574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.651854 (E_RNA) where: Base-Base interactions energy: -434.325 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.001 local terms energy: -163.326361 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -588.018735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.018735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.232783 (E_RNA) where: Base-Base interactions energy: -428.065 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.239 local terms energy: -160.056531 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -580.698578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.698578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.261735 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.004 local terms energy: -158.042306 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -47.443 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: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -584.797984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.797984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.968089 (E_RNA) where: Base-Base interactions energy: -426.479 where: short stacking energy: -168.775 Base-Backbone interact. energy: 0.165 local terms energy: -158.654214 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -51.241 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: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -572.014676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.014676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.092795 (E_RNA) where: Base-Base interactions energy: -425.754 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.001 local terms energy: -146.338199 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.616 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: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -501.289468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.289468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.672238 (E_RNA) where: Base-Base interactions energy: -378.084 where: short stacking energy: -148.314 Base-Backbone interact. energy: 0.728 local terms energy: -125.316751 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -504.198405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.198405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.836557 (E_RNA) where: Base-Base interactions energy: -367.906 where: short stacking energy: -128.845 Base-Backbone interact. energy: 0.028 local terms energy: -137.066566 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -462.987086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.987086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.957517 (E_RNA) where: Base-Base interactions energy: -349.689 where: short stacking energy: -130.745 Base-Backbone interact. energy: 2.284 local terms energy: -126.552778 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 10.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -605.288216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.288216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.722765 (E_RNA) where: Base-Base interactions energy: -442.559 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.004 local terms energy: -163.451965 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -603.737836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.737836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.868107 (E_RNA) where: Base-Base interactions energy: -447.681 where: short stacking energy: -172.430 Base-Backbone interact. energy: -0.003 local terms energy: -156.183804 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -595.513005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.513005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.629469 (E_RNA) where: Base-Base interactions energy: -436.708 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.042 local terms energy: -160.045284 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -585.318121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.318121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.421470 (E_RNA) where: Base-Base interactions energy: -440.541 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.002 local terms energy: -144.886923 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -584.807775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.807775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.891569 (E_RNA) where: Base-Base interactions energy: -424.831 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.004 local terms energy: -160.056473 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -49.523 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: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -583.489227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.489227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.826170 (E_RNA) where: Base-Base interactions energy: -431.914 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.280 local terms energy: -151.632562 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -50.997 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: 192 Temperature: 1.200000 Total energy: -569.521529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.521529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.153452 (E_RNA) where: Base-Base interactions energy: -418.712 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.076 local terms energy: -151.365054 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.992 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: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -494.083640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.083640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.065943 (E_RNA) where: Base-Base interactions energy: -371.520 where: short stacking energy: -139.615 Base-Backbone interact. energy: 3.647 local terms energy: -127.193108 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -475.709332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.709332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.029717 (E_RNA) where: Base-Base interactions energy: -360.537 where: short stacking energy: -132.540 Base-Backbone interact. energy: -0.019 local terms energy: -128.473829 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 13.320 (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: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -504.232100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.232100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.134094 (E_RNA) where: Base-Base interactions energy: -384.732 where: short stacking energy: -141.919 Base-Backbone interact. energy: -0.252 local terms energy: -120.150672 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -616.239190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.239190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.372072 (E_RNA) where: Base-Base interactions energy: -449.808 where: short stacking energy: -174.261 Base-Backbone interact. energy: -0.000 local terms energy: -167.800451 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -611.542676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.542676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.869750 (E_RNA) where: Base-Base interactions energy: -445.195 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.002 local terms energy: -166.720372 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -596.530103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.530103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.832211 (E_RNA) where: Base-Base interactions energy: -437.377 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.045 local terms energy: -159.410094 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -581.140594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.140594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.553273 (E_RNA) where: Base-Base interactions energy: -429.270 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.007 local terms energy: -152.276411 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -593.042946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.042946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.420621 (E_RNA) where: Base-Base interactions energy: -429.416 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.014 local terms energy: -163.990872 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -592.624018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.624018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.901558 (E_RNA) where: Base-Base interactions energy: -428.727 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.051 local terms energy: -164.123255 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -569.733362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.733362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.180104 (E_RNA) where: Base-Base interactions energy: -419.031 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.001 local terms energy: -151.148384 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -48.331 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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -501.373309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.373309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.379871 (E_RNA) where: Base-Base interactions energy: -375.945 where: short stacking energy: -144.854 Base-Backbone interact. energy: 0.018 local terms energy: -126.453713 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -34.338 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: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -488.991677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.991677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.320781 (E_RNA) where: Base-Base interactions energy: -361.105 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.165 local terms energy: -139.050655 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 11.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -485.424288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.424288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.610820 (E_RNA) where: Base-Base interactions energy: -374.521 where: short stacking energy: -145.821 Base-Backbone interact. energy: 0.031 local terms energy: -115.121109 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -11.163 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -616.845246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.845246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.956713 (E_RNA) where: Base-Base interactions energy: -447.317 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.000 local terms energy: -169.639753 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -603.995664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.995664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.428234 (E_RNA) where: Base-Base interactions energy: -434.158 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.041 local terms energy: -170.277928 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -599.278401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.278401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.406835 (E_RNA) where: Base-Base interactions energy: -439.783 where: short stacking energy: -171.109 Base-Backbone interact. energy: -0.220 local terms energy: -159.403651 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -49.619 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: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -592.344192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.344192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.595959 (E_RNA) where: Base-Base interactions energy: -438.363 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.002 local terms energy: -154.231080 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -49.815 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: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -580.152371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.152371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.713660 (E_RNA) where: Base-Base interactions energy: -422.747 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.001 local terms energy: -157.966309 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -49.015 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: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -575.271992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.271992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.585988 (E_RNA) where: Base-Base interactions energy: -427.440 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.454 local terms energy: -147.691611 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -579.137800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.137800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.479839 (E_RNA) where: Base-Base interactions energy: -426.446 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.001 local terms energy: -153.032684 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -504.516578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.516578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.425455 (E_RNA) where: Base-Base interactions energy: -374.928 where: short stacking energy: -140.117 Base-Backbone interact. energy: 2.877 local terms energy: -135.374688 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -39.152 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: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -504.757782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.757782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.544777 (E_RNA) where: Base-Base interactions energy: -390.828 where: short stacking energy: -145.523 Base-Backbone interact. energy: -1.018 local terms energy: -113.699066 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -39.531 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: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -453.049556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.049556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.364353 (E_RNA) where: Base-Base interactions energy: -333.589 where: short stacking energy: -134.590 Base-Backbone interact. energy: -0.561 local terms energy: -131.214006 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 12.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -608.144126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.144126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.289866 (E_RNA) where: Base-Base interactions energy: -444.855 where: short stacking energy: -175.180 Base-Backbone interact. energy: -0.001 local terms energy: -165.000794 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -604.874556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.874556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.263153 (E_RNA) where: Base-Base interactions energy: -435.082 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.001 local terms energy: -170.180911 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.376 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: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -595.817669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.817669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.304407 (E_RNA) where: Base-Base interactions energy: -439.134 where: short stacking energy: -173.050 Base-Backbone interact. energy: -0.001 local terms energy: -157.168750 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -48.089 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: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -588.690661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.690661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.947079 (E_RNA) where: Base-Base interactions energy: -431.805 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.008 local terms energy: -157.134328 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -587.500094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.500094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.674485 (E_RNA) where: Base-Base interactions energy: -430.167 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.003 local terms energy: -157.504045 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -50.415 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: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -571.035027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.035027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.700362 (E_RNA) where: Base-Base interactions energy: -423.015 where: short stacking energy: -165.931 Base-Backbone interact. energy: -0.040 local terms energy: -148.645666 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -563.636435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.636435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.795686 (E_RNA) where: Base-Base interactions energy: -414.298 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.275 local terms energy: -149.222114 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -46.204 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: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -517.858435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.858435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.475369 (E_RNA) where: Base-Base interactions energy: -379.818 where: short stacking energy: -138.823 Base-Backbone interact. energy: 3.850 local terms energy: -143.507603 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -486.811412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.811412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.986450 (E_RNA) where: Base-Base interactions energy: -372.266 where: short stacking energy: -135.391 Base-Backbone interact. energy: -1.001 local terms energy: -115.719234 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -451.754245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.754245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.051526 (E_RNA) where: Base-Base interactions energy: -355.063 where: short stacking energy: -133.332 Base-Backbone interact. energy: 7.509 local terms energy: -116.497960 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 12.297 (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: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -607.181515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.181515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.398387 (E_RNA) where: Base-Base interactions energy: -446.390 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.002 local terms energy: -161.274515 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -610.409671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.409671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.123593 (E_RNA) where: Base-Base interactions energy: -442.274 where: short stacking energy: -171.060 Base-Backbone interact. energy: -0.007 local terms energy: -168.842987 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -51.473 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: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -598.601086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.601086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.732432 (E_RNA) where: Base-Base interactions energy: -436.956 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.001 local terms energy: -161.775559 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -584.430344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.430344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.904987 (E_RNA) where: Base-Base interactions energy: -421.458 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.000 local terms energy: -163.446858 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -49.293 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: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -583.437131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.437131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.721911 (E_RNA) where: Base-Base interactions energy: -428.191 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.001 local terms energy: -155.530467 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -46.645 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: 196 Temperature: 1.150000 Total energy: -579.868626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.868626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.151155 (E_RNA) where: Base-Base interactions energy: -425.029 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.001 local terms energy: -155.120293 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -49.520 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: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -573.429173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.429173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.753859 (E_RNA) where: Base-Base interactions energy: -432.095 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.001 local terms energy: -141.657306 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -49.443 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: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -516.477447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.477447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.478230 (E_RNA) where: Base-Base interactions energy: -383.585 where: short stacking energy: -138.183 Base-Backbone interact. energy: -1.337 local terms energy: -132.556246 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -458.552593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.552593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.797664 (E_RNA) where: Base-Base interactions energy: -332.916 where: short stacking energy: -117.595 Base-Backbone interact. energy: -0.011 local terms energy: -135.870741 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 10.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -500.472157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.472157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.160850 (E_RNA) where: Base-Base interactions energy: -373.326 where: short stacking energy: -134.916 Base-Backbone interact. energy: 0.042 local terms energy: -128.876617 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -604.677541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.677541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.091420 (E_RNA) where: Base-Base interactions energy: -450.566 where: short stacking energy: -176.964 Base-Backbone interact. energy: -0.239 local terms energy: -154.774800 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -609.518387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.518387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.822110 (E_RNA) where: Base-Base interactions energy: -448.047 where: short stacking energy: -175.668 Base-Backbone interact. energy: -0.240 local terms energy: -161.535117 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -51.204 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: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -597.190802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.190802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.397001 (E_RNA) where: Base-Base interactions energy: -444.690 where: short stacking energy: -172.457 Base-Backbone interact. energy: -0.290 local terms energy: -152.417607 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -48.888 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: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -592.926946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.926946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.998987 (E_RNA) where: Base-Base interactions energy: -435.757 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.001 local terms energy: -157.241162 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -577.006332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.006332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.166378 (E_RNA) where: Base-Base interactions energy: -440.964 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.001 local terms energy: -136.201253 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -587.086708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.086708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.726190 (E_RNA) where: Base-Base interactions energy: -428.221 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.007 local terms energy: -159.497679 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -568.696573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.696573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.053139 (E_RNA) where: Base-Base interactions energy: -410.364 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.044 local terms energy: -158.645269 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -48.786 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: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -511.331874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.331874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.286313 (E_RNA) where: Base-Base interactions energy: -375.284 where: short stacking energy: -136.015 Base-Backbone interact. energy: 0.450 local terms energy: -137.452183 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -452.059768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.059768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.214435 (E_RNA) where: Base-Base interactions energy: -326.264 where: short stacking energy: -129.793 Base-Backbone interact. energy: 1.381 local terms energy: -137.331180 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 10.155 (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: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -481.387228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.387228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.656578 (E_RNA) where: Base-Base interactions energy: -389.034 where: short stacking energy: -146.760 Base-Backbone interact. energy: 4.653 local terms energy: -101.275746 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -6.651 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -615.752975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.752975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.872614 (E_RNA) where: Base-Base interactions energy: -451.075 where: short stacking energy: -174.237 Base-Backbone interact. energy: -0.005 local terms energy: -164.792236 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -595.798829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.798829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.888060 (E_RNA) where: Base-Base interactions energy: -441.550 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.088 local terms energy: -155.031171 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -594.302926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.302926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.392705 (E_RNA) where: Base-Base interactions energy: -438.932 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.013 local terms energy: -155.448302 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -49.226 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: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -593.924737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.924737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.097997 (E_RNA) where: Base-Base interactions energy: -446.027 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.001 local terms energy: -148.070464 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -595.639319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.639319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.932754 (E_RNA) where: Base-Base interactions energy: -435.177 where: short stacking energy: -170.882 Base-Backbone interact. energy: -0.212 local terms energy: -162.004655 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -582.289296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.289296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.803713 (E_RNA) where: Base-Base interactions energy: -432.975 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.001 local terms energy: -149.827940 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -575.949842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.949842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.348914 (E_RNA) where: Base-Base interactions energy: -426.566 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.445 local terms energy: -149.338291 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -49.012 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: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -539.893399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.893399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.564069 (E_RNA) where: Base-Base interactions energy: -401.062 where: short stacking energy: -152.691 Base-Backbone interact. energy: 2.492 local terms energy: -141.993251 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -41.200 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: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -468.600872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.600872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.733134 (E_RNA) where: Base-Base interactions energy: -355.919 where: short stacking energy: -133.603 Base-Backbone interact. energy: 0.612 local terms energy: -115.426086 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -448.039041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.039041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.911707 (E_RNA) where: Base-Base interactions energy: -339.358 where: short stacking energy: -127.000 Base-Backbone interact. energy: -0.761 local terms energy: -116.793055 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 8.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -605.380018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.380018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.564044 (E_RNA) where: Base-Base interactions energy: -439.106 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.002 local terms energy: -166.456320 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -605.948723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.948723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.063659 (E_RNA) where: Base-Base interactions energy: -450.418 where: short stacking energy: -173.572 Base-Backbone interact. energy: -0.001 local terms energy: -155.644966 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -49.613 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: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -591.437451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.437451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.963136 (E_RNA) where: Base-Base interactions energy: -434.054 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.088 local terms energy: -157.821268 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -589.822843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.822843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.073417 (E_RNA) where: Base-Base interactions energy: -438.691 where: short stacking energy: -167.359 Base-Backbone interact. energy: -0.002 local terms energy: -151.380500 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -576.682555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.682555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.945417 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.020 local terms energy: -148.649630 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -572.315470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.315470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.463583 (E_RNA) where: Base-Base interactions energy: -428.194 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.001 local terms energy: -144.268916 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -49.609 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: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -564.090492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.090492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.585281 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.002 local terms energy: -139.672920 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -512.940743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.940743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.941499 (E_RNA) where: Base-Base interactions energy: -384.143 where: short stacking energy: -137.606 Base-Backbone interact. energy: 0.833 local terms energy: -130.631130 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -497.998731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.998731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.124611 (E_RNA) where: Base-Base interactions energy: -373.108 where: short stacking energy: -138.297 Base-Backbone interact. energy: -0.211 local terms energy: -127.805941 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -442.097935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.097935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.307115 (E_RNA) where: Base-Base interactions energy: -318.940 where: short stacking energy: -123.677 Base-Backbone interact. energy: -0.944 local terms energy: -133.422890 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 11.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -615.637807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.637807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.775677 (E_RNA) where: Base-Base interactions energy: -451.436 where: short stacking energy: -172.837 Base-Backbone interact. energy: 0.021 local terms energy: -164.360825 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -602.598190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.598190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.688431 (E_RNA) where: Base-Base interactions energy: -443.245 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.517 local terms energy: -158.926031 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -49.732 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: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -601.555525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.555525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.721248 (E_RNA) where: Base-Base interactions energy: -442.264 where: short stacking energy: -175.429 Base-Backbone interact. energy: -0.001 local terms energy: -159.456465 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -597.415548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.415548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.911830 (E_RNA) where: Base-Base interactions energy: -437.972 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.001 local terms energy: -159.938733 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -591.757282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.757282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.214405 (E_RNA) where: Base-Base interactions energy: -446.620 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.002 local terms energy: -145.592743 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -49.482 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: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -578.228711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.228711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.464783 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.002 local terms energy: -152.649395 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -568.036280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.036280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.151347 (E_RNA) where: Base-Base interactions energy: -425.754 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.124 local terms energy: -142.272698 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -48.339 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: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -515.788120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.788120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.583653 (E_RNA) where: Base-Base interactions energy: -389.289 where: short stacking energy: -145.091 Base-Backbone interact. energy: 1.837 local terms energy: -129.131596 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -514.089272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.089272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.985441 (E_RNA) where: Base-Base interactions energy: -383.821 where: short stacking energy: -137.548 Base-Backbone interact. energy: 2.156 local terms energy: -133.319806 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -438.841013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.841013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.723433 (E_RNA) where: Base-Base interactions energy: -331.630 where: short stacking energy: -125.971 Base-Backbone interact. energy: -0.120 local terms energy: -118.973881 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 11.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -612.230964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.230964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.404738 (E_RNA) where: Base-Base interactions energy: -443.667 where: short stacking energy: -175.056 Base-Backbone interact. energy: -0.289 local terms energy: -168.449156 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -50.921 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: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -597.595792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.595792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.662547 (E_RNA) where: Base-Base interactions energy: -441.136 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.631 local terms energy: -155.895564 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -599.394206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.394206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.567272 (E_RNA) where: Base-Base interactions energy: -438.142 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.019 local terms energy: -161.406094 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -51.175 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: 201 Temperature: 1.050000 Total energy: -594.738569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.738569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.917704 (E_RNA) where: Base-Base interactions energy: -430.675 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.160 local terms energy: -164.082556 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -584.673565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.673565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.373440 (E_RNA) where: Base-Base interactions energy: -431.460 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.042 local terms energy: -153.871517 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -580.750745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.750745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.069996 (E_RNA) where: Base-Base interactions energy: -427.135 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.003 local terms energy: -153.931798 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -47.941 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: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -571.583322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.583322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.424307 (E_RNA) where: Base-Base interactions energy: -435.061 where: short stacking energy: -168.731 Base-Backbone interact. energy: -0.001 local terms energy: -137.363016 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -527.481995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.481995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.535754 (E_RNA) where: Base-Base interactions energy: -394.507 where: short stacking energy: -144.357 Base-Backbone interact. energy: 0.083 local terms energy: -133.111681 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -40.951 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: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -494.007785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.007785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.890037 (E_RNA) where: Base-Base interactions energy: -378.017 where: short stacking energy: -139.215 Base-Backbone interact. energy: -0.043 local terms energy: -117.107879 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -441.939152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.939152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.102367 (E_RNA) where: Base-Base interactions energy: -329.812 where: short stacking energy: -120.540 Base-Backbone interact. energy: -0.639 local terms energy: -121.651418 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 10.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -605.048601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.048601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.234474 (E_RNA) where: Base-Base interactions energy: -447.134 where: short stacking energy: -170.882 Base-Backbone interact. energy: -0.001 local terms energy: -158.099732 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -48.807 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: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -610.098179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.098179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.282974 (E_RNA) where: Base-Base interactions energy: -446.240 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.238 local terms energy: -163.805530 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -49.474 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: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -599.188462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.188462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.432750 (E_RNA) where: Base-Base interactions energy: -438.335 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.000 local terms energy: -161.097254 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -50.127 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: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -588.483089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.483089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.919576 (E_RNA) where: Base-Base interactions energy: -435.347 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.006 local terms energy: -153.566562 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -586.952685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.952685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.208844 (E_RNA) where: Base-Base interactions energy: -429.011 where: short stacking energy: -157.129 Base-Backbone interact. energy: -0.127 local terms energy: -158.070909 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -51.154 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: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -580.517761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.517761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.268225 (E_RNA) where: Base-Base interactions energy: -423.627 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.002 local terms energy: -157.639360 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -577.685066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.685066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.290143 (E_RNA) where: Base-Base interactions energy: -424.743 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.002 local terms energy: -153.545364 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -537.475574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.475574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.039430 (E_RNA) where: Base-Base interactions energy: -398.120 where: short stacking energy: -144.330 Base-Backbone interact. energy: 4.978 local terms energy: -144.896825 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -41.484 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: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -434.462118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.462118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.679330 (E_RNA) where: Base-Base interactions energy: -337.799 where: short stacking energy: -129.005 Base-Backbone interact. energy: -0.021 local terms energy: -108.859100 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 12.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -504.059063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.059063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.646472 (E_RNA) where: Base-Base interactions energy: -385.192 where: short stacking energy: -137.169 Base-Backbone interact. energy: 4.873 local terms energy: -124.327638 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -614.741571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.741571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.008887 (E_RNA) where: Base-Base interactions energy: -443.308 where: short stacking energy: -176.302 Base-Backbone interact. energy: -0.007 local terms energy: -171.693740 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -51.419 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: 203 Temperature: 0.950000 Total energy: -602.825181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.825181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.886155 (E_RNA) where: Base-Base interactions energy: -449.655 where: short stacking energy: -174.733 Base-Backbone interact. energy: -0.003 local terms energy: -153.228004 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -51.485 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: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -593.416639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.416639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.566610 (E_RNA) where: Base-Base interactions energy: -439.482 where: short stacking energy: -171.015 Base-Backbone interact. energy: -0.001 local terms energy: -154.083197 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -586.121766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.121766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.556977 (E_RNA) where: Base-Base interactions energy: -430.075 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.041 local terms energy: -156.440127 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -47.181 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: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -590.931380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.931380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.097256 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.000 local terms energy: -154.508339 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -576.282030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.282030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.537176 (E_RNA) where: Base-Base interactions energy: -437.960 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.007 local terms energy: -138.570179 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -47.606 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: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -559.729708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.729708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.014228 (E_RNA) where: Base-Base interactions energy: -413.005 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.012 local terms energy: -146.997052 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -45.784 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: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -520.957794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.957794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.345603 (E_RNA) where: Base-Base interactions energy: -389.506 where: short stacking energy: -143.702 Base-Backbone interact. energy: -0.403 local terms energy: -131.436355 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -454.378390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.378390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.851016 (E_RNA) where: Base-Base interactions energy: -339.660 where: short stacking energy: -134.272 Base-Backbone interact. energy: 0.239 local terms energy: -124.430136 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 9.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -504.519352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.519352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.419880 (E_RNA) where: Base-Base interactions energy: -383.820 where: short stacking energy: -139.753 Base-Backbone interact. energy: 0.135 local terms energy: -121.734469 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -37.486 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: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -607.179082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.179082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.474654 (E_RNA) where: Base-Base interactions energy: -440.051 where: short stacking energy: -173.546 Base-Backbone interact. energy: -0.001 local terms energy: -167.422809 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -49.037 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: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -602.751105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.751105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.114092 (E_RNA) where: Base-Base interactions energy: -442.160 where: short stacking energy: -171.752 Base-Backbone interact. energy: -0.043 local terms energy: -160.910932 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -52.198 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: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -593.617169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.617169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.652587 (E_RNA) where: Base-Base interactions energy: -443.122 where: short stacking energy: -171.641 Base-Backbone interact. energy: -0.003 local terms energy: -150.527637 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -589.493583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.493583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.610316 (E_RNA) where: Base-Base interactions energy: -443.274 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.166 local terms energy: -146.170244 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -582.072615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.072615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.225625 (E_RNA) where: Base-Base interactions energy: -421.890 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.158 local terms energy: -160.177478 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -570.246551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.246551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.654302 (E_RNA) where: Base-Base interactions energy: -423.784 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.036 local terms energy: -146.834932 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -47.929 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: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -563.846976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.846976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.103939 (E_RNA) where: Base-Base interactions energy: -422.349 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.283 local terms energy: -141.471507 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -523.894116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.894116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.252336 (E_RNA) where: Base-Base interactions energy: -397.668 where: short stacking energy: -149.934 Base-Backbone interact. energy: 3.678 local terms energy: -130.262696 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -38.991 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: 204 Temperature: 1.300000 Total energy: -524.245049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.245049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.791870 (E_RNA) where: Base-Base interactions energy: -391.390 where: short stacking energy: -147.659 Base-Backbone interact. energy: 0.872 local terms energy: -134.273254 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -39.848 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: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -423.156053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.156053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.454416 (E_RNA) where: Base-Base interactions energy: -312.479 where: short stacking energy: -130.508 Base-Backbone interact. energy: 0.171 local terms energy: -125.146180 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 14.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -607.120355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.120355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.312738 (E_RNA) where: Base-Base interactions energy: -439.589 where: short stacking energy: -177.329 Base-Backbone interact. energy: -0.001 local terms energy: -167.722855 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -602.003290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.003290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.687684 (E_RNA) where: Base-Base interactions energy: -439.734 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.001 local terms energy: -162.952206 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -604.179934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.179934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.412932 (E_RNA) where: Base-Base interactions energy: -442.242 where: short stacking energy: -172.094 Base-Backbone interact. energy: -0.041 local terms energy: -162.128959 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -51.201 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: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -586.611469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.611469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.739987 (E_RNA) where: Base-Base interactions energy: -425.637 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.016 local terms energy: -161.086639 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -585.181954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.181954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.503905 (E_RNA) where: Base-Base interactions energy: -430.342 where: short stacking energy: -168.476 Base-Backbone interact. energy: -0.003 local terms energy: -155.158839 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -573.094705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.094705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.636588 (E_RNA) where: Base-Base interactions energy: -424.438 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.002 local terms energy: -149.196962 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -569.280499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.280499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.323139 (E_RNA) where: Base-Base interactions energy: -411.475 where: short stacking energy: -153.410 Base-Backbone interact. energy: -0.178 local terms energy: -157.669421 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -551.672111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.672111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.942200 (E_RNA) where: Base-Base interactions energy: -406.349 where: short stacking energy: -148.373 Base-Backbone interact. energy: -1.512 local terms energy: -144.081220 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -518.171180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.171180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.534809 (E_RNA) where: Base-Base interactions energy: -386.983 where: short stacking energy: -139.596 Base-Backbone interact. energy: -0.253 local terms energy: -131.298469 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -415.111483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.111483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.808426 (E_RNA) where: Base-Base interactions energy: -320.253 where: short stacking energy: -130.993 Base-Backbone interact. energy: 3.411 local terms energy: -109.966490 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 11.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -609.037137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.037137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.338398 (E_RNA) where: Base-Base interactions energy: -450.611 where: short stacking energy: -175.391 Base-Backbone interact. energy: -0.009 local terms energy: -158.718451 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -596.538712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.538712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.549757 (E_RNA) where: Base-Base interactions energy: -436.774 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.001 local terms energy: -159.775020 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -602.190398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.190398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.651439 (E_RNA) where: Base-Base interactions energy: -438.362 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.013 local terms energy: -164.315382 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -595.981000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.981000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.499232 (E_RNA) where: Base-Base interactions energy: -431.629 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.001 local terms energy: -164.869091 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -581.159544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.159544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.232807 (E_RNA) where: Base-Base interactions energy: -436.881 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.331 local terms energy: -144.020995 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -571.892663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.892663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.515582 (E_RNA) where: Base-Base interactions energy: -421.480 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.298 local terms energy: -151.905466 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -524.010961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.010961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.919364 (E_RNA) where: Base-Base interactions energy: -390.534 where: short stacking energy: -145.058 Base-Backbone interact. energy: 3.153 local terms energy: -137.538707 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -570.377208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.377208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.596829 (E_RNA) where: Base-Base interactions energy: -413.078 where: short stacking energy: -154.741 Base-Backbone interact. energy: -0.000 local terms energy: -157.518683 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -49.067 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: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -502.943367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.943367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.488972 (E_RNA) where: Base-Base interactions energy: -377.091 where: short stacking energy: -138.515 Base-Backbone interact. energy: 0.201 local terms energy: -126.598874 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -37.384 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: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -391.261700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.261700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.098198 (E_RNA) where: Base-Base interactions energy: -283.940 where: short stacking energy: -107.688 Base-Backbone interact. energy: 4.559 local terms energy: -117.717579 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -30.806 Dist. restrs. and SS energy: 5.836 (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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -614.416522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.416522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.782634 (E_RNA) where: Base-Base interactions energy: -453.797 where: short stacking energy: -177.757 Base-Backbone interact. energy: -0.159 local terms energy: -160.826561 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -603.473128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.473128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.595852 (E_RNA) where: Base-Base interactions energy: -438.281 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.576 local terms energy: -164.738760 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -50.696 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: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -593.219854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.219854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.609323 (E_RNA) where: Base-Base interactions energy: -436.075 where: short stacking energy: -171.898 Base-Backbone interact. energy: -0.259 local terms energy: -157.275138 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -594.448588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.448588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.542498 (E_RNA) where: Base-Base interactions energy: -430.202 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.608 local terms energy: -163.732777 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -594.456531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.456531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.746146 (E_RNA) where: Base-Base interactions energy: -434.634 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.002 local terms energy: -160.111087 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -48.894 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: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -574.193677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.193677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.426429 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -158.705 Base-Backbone interact. energy: 0.858 local terms energy: -157.560999 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.666 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -512.364039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.364039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.819036 (E_RNA) where: Base-Base interactions energy: -385.438 where: short stacking energy: -141.948 Base-Backbone interact. energy: 1.802 local terms energy: -131.183232 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -560.312919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.312919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.658635 (E_RNA) where: Base-Base interactions energy: -414.469 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.003 local terms energy: -146.186931 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -522.428558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.428558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.960357 (E_RNA) where: Base-Base interactions energy: -382.969 where: short stacking energy: -141.778 Base-Backbone interact. energy: 0.757 local terms energy: -140.748304 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -395.516673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.516673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.986619 (E_RNA) where: Base-Base interactions energy: -292.715 where: short stacking energy: -110.205 Base-Backbone interact. energy: 0.539 local terms energy: -118.811110 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 15.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -607.030475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.030475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.223724 (E_RNA) where: Base-Base interactions energy: -447.342 where: short stacking energy: -175.765 Base-Backbone interact. energy: -0.042 local terms energy: -159.839790 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -605.797891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.797891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.089993 (E_RNA) where: Base-Base interactions energy: -441.823 where: short stacking energy: -172.612 Base-Backbone interact. energy: -0.001 local terms energy: -164.266216 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -48.925 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: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -610.069427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.069427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.341712 (E_RNA) where: Base-Base interactions energy: -440.428 where: short stacking energy: -170.784 Base-Backbone interact. energy: -0.293 local terms energy: -169.620785 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -51.859 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: 208 Temperature: 1.050000 Total energy: -580.171152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.171152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.586457 (E_RNA) where: Base-Base interactions energy: -437.695 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.003 local terms energy: -142.887968 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -48.338 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: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -597.584701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.584701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.888498 (E_RNA) where: Base-Base interactions energy: -438.708 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.000 local terms energy: -159.179656 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -50.748 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: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -568.085862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.085862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.280245 (E_RNA) where: Base-Base interactions energy: -420.406 where: short stacking energy: -161.375 Base-Backbone interact. energy: 0.110 local terms energy: -147.984662 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -562.440077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.440077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.689928 (E_RNA) where: Base-Base interactions energy: -418.501 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.009 local terms energy: -144.179804 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -50.106 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: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -514.154763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.154763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.913750 (E_RNA) where: Base-Base interactions energy: -380.252 where: short stacking energy: -145.526 Base-Backbone interact. energy: 0.953 local terms energy: -136.615151 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -505.813793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.813793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.206930 (E_RNA) where: Base-Base interactions energy: -375.161 where: short stacking energy: -142.191 Base-Backbone interact. energy: -0.620 local terms energy: -131.425657 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -365.674707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.674707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.793445 (E_RNA) where: Base-Base interactions energy: -261.390 where: short stacking energy: -102.890 Base-Backbone interact. energy: 1.221 local terms energy: -115.624540 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: 10.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -610.119174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.119174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.250859 (E_RNA) where: Base-Base interactions energy: -445.452 where: short stacking energy: -173.964 Base-Backbone interact. energy: -0.043 local terms energy: -164.755678 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -52.219 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: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -606.380671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.380671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.849934 (E_RNA) where: Base-Base interactions energy: -443.866 where: short stacking energy: -172.058 Base-Backbone interact. energy: -0.123 local terms energy: -162.860839 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -598.666358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.666358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.841916 (E_RNA) where: Base-Base interactions energy: -432.875 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.001 local terms energy: -165.966319 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -577.052019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.052019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.351064 (E_RNA) where: Base-Base interactions energy: -418.231 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.000 local terms energy: -159.119536 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -593.050318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.050318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.129912 (E_RNA) where: Base-Base interactions energy: -433.068 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.126 local terms energy: -159.936456 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -48.535 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: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -575.864915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.864915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.084076 (E_RNA) where: Base-Base interactions energy: -427.530 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.011 local terms energy: -148.542232 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -51.042 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: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -566.334038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.334038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.473055 (E_RNA) where: Base-Base interactions energy: -420.102 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.004 local terms energy: -146.367169 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -50.014 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: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -532.614296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.614296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.872173 (E_RNA) where: Base-Base interactions energy: -397.884 where: short stacking energy: -152.197 Base-Backbone interact. energy: 4.399 local terms energy: -139.386988 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -483.901555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.901555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.609874 (E_RNA) where: Base-Base interactions energy: -367.574 where: short stacking energy: -139.681 Base-Backbone interact. energy: -0.893 local terms energy: -119.142653 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -374.752190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.752190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.746099 (E_RNA) where: Base-Base interactions energy: -281.321 where: short stacking energy: -97.616 Base-Backbone interact. energy: -0.100 local terms energy: -103.324786 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: 9.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -612.395553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.395553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.896651 (E_RNA) where: Base-Base interactions energy: -444.531 where: short stacking energy: -174.967 Base-Backbone interact. energy: -0.164 local terms energy: -170.633306 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -53.252 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -600.526746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.526746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.611974 (E_RNA) where: Base-Base interactions energy: -447.716 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.001 local terms energy: -152.894378 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -605.336517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.336517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.414782 (E_RNA) where: Base-Base interactions energy: -445.284 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.001 local terms energy: -160.383224 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -588.789643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.789643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.047571 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.000 local terms energy: -153.085670 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -590.265201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.265201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.692390 (E_RNA) where: Base-Base interactions energy: -432.685 where: short stacking energy: -172.396 Base-Backbone interact. energy: -0.000 local terms energy: -158.006806 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -575.811888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.811888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.347930 (E_RNA) where: Base-Base interactions energy: -427.397 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.157 local terms energy: -148.793834 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -524.388371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.388371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.761172 (E_RNA) where: Base-Base interactions energy: -389.703 where: short stacking energy: -142.780 Base-Backbone interact. energy: -1.357 local terms energy: -133.700821 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -41.868 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: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -561.508985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.508985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.746024 (E_RNA) where: Base-Base interactions energy: -421.546 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.005 local terms energy: -140.530560 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -522.177481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.177481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.044317 (E_RNA) where: Base-Base interactions energy: -380.142 where: short stacking energy: -148.527 Base-Backbone interact. energy: 0.243 local terms energy: -143.145808 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -445.649135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.649135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.481384 (E_RNA) where: Base-Base interactions energy: -321.298 where: short stacking energy: -114.061 Base-Backbone interact. energy: -0.020 local terms energy: -127.864347 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -620.619435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.619435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.812495 (E_RNA) where: Base-Base interactions energy: -453.070 where: short stacking energy: -173.857 Base-Backbone interact. energy: -0.001 local terms energy: -169.001098 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -600.272517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.272517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.509124 (E_RNA) where: Base-Base interactions energy: -434.951 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.001 local terms energy: -165.851560 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -596.763372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.763372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.889483 (E_RNA) where: Base-Base interactions energy: -437.330 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.001 local terms energy: -160.022059 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -589.171813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.171813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.295323 (E_RNA) where: Base-Base interactions energy: -431.454 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.002 local terms energy: -157.839499 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -50.186 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: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -565.259769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.259769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.630647 (E_RNA) where: Base-Base interactions energy: -426.272 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.017 local terms energy: -139.341690 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -528.580512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.580512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.185829 (E_RNA) where: Base-Base interactions energy: -387.246 where: short stacking energy: -148.123 Base-Backbone interact. energy: 0.939 local terms energy: -142.878346 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -575.868931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.868931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.972322 (E_RNA) where: Base-Base interactions energy: -427.575 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.014 local terms energy: -148.383958 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -48.834 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: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -571.874125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.874125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.162388 (E_RNA) where: Base-Base interactions energy: -422.211 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.165 local terms energy: -150.715168 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -522.855200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.855200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.212104 (E_RNA) where: Base-Base interactions energy: -384.897 where: short stacking energy: -140.087 Base-Backbone interact. energy: 0.441 local terms energy: -138.755797 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -40.318 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: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -453.373145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.373145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.449927 (E_RNA) where: Base-Base interactions energy: -348.066 where: short stacking energy: -128.183 Base-Backbone interact. energy: 2.220 local terms energy: -109.603125 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 2.077 (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: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -607.742165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.742165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.879156 (E_RNA) where: Base-Base interactions energy: -439.857 where: short stacking energy: -172.289 Base-Backbone interact. energy: -0.239 local terms energy: -167.916597 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -615.430030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.430030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.627805 (E_RNA) where: Base-Base interactions energy: -446.852 where: short stacking energy: -172.708 Base-Backbone interact. energy: -0.000 local terms energy: -169.450757 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -601.481166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.481166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.567463 (E_RNA) where: Base-Base interactions energy: -441.715 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.001 local terms energy: -160.344722 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -597.449580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.449580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.777710 (E_RNA) where: Base-Base interactions energy: -443.078 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.001 local terms energy: -154.698323 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -549.645838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.645838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.381042 (E_RNA) where: Base-Base interactions energy: -404.167 where: short stacking energy: -147.151 Base-Backbone interact. energy: 0.674 local terms energy: -146.888609 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -38.865 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: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -572.529107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.529107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.816507 (E_RNA) where: Base-Base interactions energy: -436.497 where: short stacking energy: -172.736 Base-Backbone interact. energy: 1.470 local terms energy: -137.790062 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -574.961087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.961087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.158452 (E_RNA) where: Base-Base interactions energy: -421.376 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.000 local terms energy: -153.782297 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -563.285922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.285922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.226343 (E_RNA) where: Base-Base interactions energy: -416.156 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.029 local terms energy: -148.040933 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -460.980119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.980119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.620698 (E_RNA) where: Base-Base interactions energy: -349.302 where: short stacking energy: -132.805 Base-Backbone interact. energy: -0.017 local terms energy: -115.301827 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -500.101110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.101110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.825868 (E_RNA) where: Base-Base interactions energy: -370.906 where: short stacking energy: -136.122 Base-Backbone interact. energy: -0.143 local terms energy: -129.777038 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -614.056872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.056872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.068894 (E_RNA) where: Base-Base interactions energy: -447.401 where: short stacking energy: -173.590 Base-Backbone interact. energy: -0.042 local terms energy: -167.219902 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -609.006416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.006416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.254568 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.002 local terms energy: -169.531024 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -597.787276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.787276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.072321 (E_RNA) where: Base-Base interactions energy: -440.158 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.002 local terms energy: -157.911899 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -46.586 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: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -588.062218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.062218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.175801 (E_RNA) where: Base-Base interactions energy: -435.648 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.001 local terms energy: -152.526777 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -48.308 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: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -540.306043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.306043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.758590 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -150.889 Base-Backbone interact. energy: 1.552 local terms energy: -133.821843 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -41.106 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -569.781564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.781564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.118799 (E_RNA) where: Base-Base interactions energy: -419.050 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.003 local terms energy: -151.065271 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -46.787 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: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -569.328756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.328756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.116182 (E_RNA) where: Base-Base interactions energy: -414.302 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.496 local terms energy: -155.318717 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -576.782070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.782070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.136216 (E_RNA) where: Base-Base interactions energy: -429.990 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.003 local terms energy: -147.143259 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -50.356 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: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -483.161374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.161374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.117821 (E_RNA) where: Base-Base interactions energy: -358.723 where: short stacking energy: -134.687 Base-Backbone interact. energy: -0.185 local terms energy: -126.209096 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -503.954506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.954506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.484251 (E_RNA) where: Base-Base interactions energy: -364.955 where: short stacking energy: -129.617 Base-Backbone interact. energy: 0.583 local terms energy: -141.112136 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 1.530 (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: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -603.491806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.491806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.540768 (E_RNA) where: Base-Base interactions energy: -449.501 where: short stacking energy: -172.450 Base-Backbone interact. energy: 0.309 local terms energy: -154.348986 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -596.957854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.957854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.112026 (E_RNA) where: Base-Base interactions energy: -432.249 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.000 local terms energy: -165.438210 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -600.784900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.784900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.205114 (E_RNA) where: Base-Base interactions energy: -443.321 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.001 local terms energy: -157.883659 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -50.379 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: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -594.794042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.794042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.922468 (E_RNA) where: Base-Base interactions energy: -437.593 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.188 local terms energy: -157.591316 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -585.590244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.590244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.023383 (E_RNA) where: Base-Base interactions energy: -433.422 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.042 local terms energy: -152.559798 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -529.115634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.115634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.818366 (E_RNA) where: Base-Base interactions energy: -399.481 where: short stacking energy: -148.827 Base-Backbone interact. energy: 1.270 local terms energy: -131.607344 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -566.865686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.865686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.457099 (E_RNA) where: Base-Base interactions energy: -417.492 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.005 local terms energy: -149.960380 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -583.987820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.987820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.081879 (E_RNA) where: Base-Base interactions energy: -438.534 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.003 local terms energy: -145.545085 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -526.731834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.731834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.667354 (E_RNA) where: Base-Base interactions energy: -394.307 where: short stacking energy: -148.317 Base-Backbone interact. energy: -0.491 local terms energy: -132.869120 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -458.113903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.113903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.212994 (E_RNA) where: Base-Base interactions energy: -347.966 where: short stacking energy: -130.123 Base-Backbone interact. energy: -0.631 local terms energy: -114.615729 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -614.509938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.509938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.784695 (E_RNA) where: Base-Base interactions energy: -454.033 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.043 local terms energy: -160.708568 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -605.788751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.788751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.925486 (E_RNA) where: Base-Base interactions energy: -448.806 where: short stacking energy: -176.334 Base-Backbone interact. energy: -0.238 local terms energy: -156.881731 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -603.037376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.037376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.204134 (E_RNA) where: Base-Base interactions energy: -439.270 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.000 local terms energy: -163.933440 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -49.985 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: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -596.449972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.449972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.833477 (E_RNA) where: Base-Base interactions energy: -445.504 where: short stacking energy: -172.115 Base-Backbone interact. energy: -0.002 local terms energy: -151.327215 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -589.037094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.037094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.129199 (E_RNA) where: Base-Base interactions energy: -438.735 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.042 local terms energy: -150.352513 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -578.412298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.412298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.641935 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.001 local terms energy: -154.163768 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -539.757725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.757725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.598124 (E_RNA) where: Base-Base interactions energy: -393.376 where: short stacking energy: -143.028 Base-Backbone interact. energy: -0.674 local terms energy: -146.548743 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -39.427 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: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -569.792883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.792883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.080208 (E_RNA) where: Base-Base interactions energy: -420.940 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.001 local terms energy: -149.139373 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -511.327461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.327461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.563156 (E_RNA) where: Base-Base interactions energy: -374.294 where: short stacking energy: -135.726 Base-Backbone interact. energy: 1.293 local terms energy: -139.561785 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -461.859115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.859115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.541254 (E_RNA) where: Base-Base interactions energy: -343.053 where: short stacking energy: -121.940 Base-Backbone interact. energy: -0.185 local terms energy: -120.303609 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -618.378018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.378018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.858221 (E_RNA) where: Base-Base interactions energy: -446.593 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.042 local terms energy: -172.224126 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -48.347 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: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -603.584829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.584829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.094306 (E_RNA) where: Base-Base interactions energy: -436.185 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.157 local terms energy: -167.753098 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.785 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: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -593.999781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.999781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.267922 (E_RNA) where: Base-Base interactions energy: -432.109 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.002 local terms energy: -162.157005 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -589.808445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.808445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.985341 (E_RNA) where: Base-Base interactions energy: -432.146 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.045 local terms energy: -157.794347 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -49.234 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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -587.641059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.641059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.935509 (E_RNA) where: Base-Base interactions energy: -433.752 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.001 local terms energy: -154.182698 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -49.782 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: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -588.932290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.932290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.162795 (E_RNA) where: Base-Base interactions energy: -424.777 where: short stacking energy: -165.057 Base-Backbone interact. energy: 0.311 local terms energy: -164.696780 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -49.146 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: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -579.977533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.977533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.269208 (E_RNA) where: Base-Base interactions energy: -426.361 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.000 local terms energy: -153.907553 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -47.712 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: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -524.616011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.616011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.910187 (E_RNA) where: Base-Base interactions energy: -398.212 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.754 local terms energy: -125.944342 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -41.088 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: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -493.052921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.052921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.004523 (E_RNA) where: Base-Base interactions energy: -362.431 where: short stacking energy: -135.465 Base-Backbone interact. energy: -0.182 local terms energy: -133.391922 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -37.854 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: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -507.615121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.615121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.224485 (E_RNA) where: Base-Base interactions energy: -378.456 where: short stacking energy: -140.000 Base-Backbone interact. energy: -0.309 local terms energy: -129.459483 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -39.063 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: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -614.767243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.767243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.897159 (E_RNA) where: Base-Base interactions energy: -440.927 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.243 local terms energy: -173.727069 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -50.767 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: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -600.144115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.144115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.367409 (E_RNA) where: Base-Base interactions energy: -433.077 where: short stacking energy: -165.335 Base-Backbone interact. energy: 0.467 local terms energy: -167.757370 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -607.754069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.754069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.958830 (E_RNA) where: Base-Base interactions energy: -446.052 where: short stacking energy: -176.796 Base-Backbone interact. energy: -0.005 local terms energy: -161.901848 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -591.546081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.546081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.755308 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.006 local terms energy: -157.208298 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -578.725259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.725259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.903638 (E_RNA) where: Base-Base interactions energy: -421.014 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.000 local terms energy: -157.889430 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.202 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: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -584.974999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.974999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.205689 (E_RNA) where: Base-Base interactions energy: -429.465 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.001 local terms energy: -157.103783 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -582.305210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.305210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.584480 (E_RNA) where: Base-Base interactions energy: -430.201 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.000 local terms energy: -152.383455 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -503.438098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.438098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.123025 (E_RNA) where: Base-Base interactions energy: -367.438 where: short stacking energy: -141.213 Base-Backbone interact. energy: 1.264 local terms energy: -138.948659 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -504.624473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.624473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.358733 (E_RNA) where: Base-Base interactions energy: -372.235 where: short stacking energy: -133.303 Base-Backbone interact. energy: 1.440 local terms energy: -134.564271 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -508.405121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.405121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.268452 (E_RNA) where: Base-Base interactions energy: -392.342 where: short stacking energy: -140.638 Base-Backbone interact. energy: -1.663 local terms energy: -115.263649 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -614.465154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.465154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.511419 (E_RNA) where: Base-Base interactions energy: -450.590 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.008 local terms energy: -163.913273 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -51.123 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: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -603.544284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.544284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.642740 (E_RNA) where: Base-Base interactions energy: -445.080 where: short stacking energy: -169.947 Base-Backbone interact. energy: -0.005 local terms energy: -158.558257 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -47.553 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: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -603.090436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.090436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.571268 (E_RNA) where: Base-Base interactions energy: -444.223 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.001 local terms energy: -159.347574 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -596.670695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.670695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.151240 (E_RNA) where: Base-Base interactions energy: -434.226 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.163 local terms energy: -162.762302 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -581.890487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.890487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.082903 (E_RNA) where: Base-Base interactions energy: -415.760 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.241 local terms energy: -166.505629 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -585.860963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.860963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.405385 (E_RNA) where: Base-Base interactions energy: -443.805 where: short stacking energy: -168.404 Base-Backbone interact. energy: -0.156 local terms energy: -142.444073 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -48.153 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: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -561.576035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.576035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.893897 (E_RNA) where: Base-Base interactions energy: -415.550 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.001 local terms energy: -146.342662 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -506.556380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.556380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.209993 (E_RNA) where: Base-Base interactions energy: -380.745 where: short stacking energy: -144.955 Base-Backbone interact. energy: -0.025 local terms energy: -126.440018 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -39.200 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: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -519.478066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.478066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.300264 (E_RNA) where: Base-Base interactions energy: -388.058 where: short stacking energy: -142.588 Base-Backbone interact. energy: 0.326 local terms energy: -134.647931 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.079 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -516.009738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.009738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.524770 (E_RNA) where: Base-Base interactions energy: -381.398 where: short stacking energy: -146.070 Base-Backbone interact. energy: 2.914 local terms energy: -138.040233 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -610.759996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.759996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.117943 (E_RNA) where: Base-Base interactions energy: -450.020 where: short stacking energy: -175.307 Base-Backbone interact. energy: -0.000 local terms energy: -161.097726 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -607.020012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.020012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.711623 (E_RNA) where: Base-Base interactions energy: -450.903 where: short stacking energy: -179.527 Base-Backbone interact. energy: -0.002 local terms energy: -156.806343 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -51.173 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: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -600.459333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.459333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.716411 (E_RNA) where: Base-Base interactions energy: -447.780 where: short stacking energy: -172.930 Base-Backbone interact. energy: -0.001 local terms energy: -152.935910 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -584.762596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.762596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.228421 (E_RNA) where: Base-Base interactions energy: -439.551 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.075 local terms energy: -145.602926 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -581.863819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.863819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.079138 (E_RNA) where: Base-Base interactions energy: -424.732 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.041 local terms energy: -157.305696 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -568.249938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.249938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.496725 (E_RNA) where: Base-Base interactions energy: -413.121 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.078 local terms energy: -155.297998 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -559.633736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.633736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.165562 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.003 local terms energy: -142.314616 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -488.144592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.144592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.994240 (E_RNA) where: Base-Base interactions energy: -351.171 where: short stacking energy: -120.908 Base-Backbone interact. energy: -0.478 local terms energy: -137.344981 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -489.746458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.746458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.924550 (E_RNA) where: Base-Base interactions energy: -369.254 where: short stacking energy: -139.673 Base-Backbone interact. energy: -0.277 local terms energy: -121.393178 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -516.979149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.979149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.960442 (E_RNA) where: Base-Base interactions energy: -393.863 where: short stacking energy: -143.791 Base-Backbone interact. energy: 0.804 local terms energy: -125.901025 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -607.677430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.677430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.070050 (E_RNA) where: Base-Base interactions energy: -448.295 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.002 local terms energy: -159.836170 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -607.091807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.091807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.666685 (E_RNA) where: Base-Base interactions energy: -450.252 where: short stacking energy: -175.825 Base-Backbone interact. energy: -0.003 local terms energy: -157.412046 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -600.539864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.539864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.833377 (E_RNA) where: Base-Base interactions energy: -435.642 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.293 local terms energy: -166.638278 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -588.356441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.356441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.431870 (E_RNA) where: Base-Base interactions energy: -430.924 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.607 local terms energy: -156.901573 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -572.086739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.086739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.351075 (E_RNA) where: Base-Base interactions energy: -418.838 where: short stacking energy: -156.135 Base-Backbone interact. energy: -0.157 local terms energy: -153.356140 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -47.140 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: 220 Temperature: 1.150000 Total energy: -576.165587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.165587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.529609 (E_RNA) where: Base-Base interactions energy: -421.842 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.753 local terms energy: -155.059734 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -562.704386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.704386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.900017 (E_RNA) where: Base-Base interactions energy: -422.104 where: short stacking energy: -155.803 Base-Backbone interact. energy: -0.007 local terms energy: -141.259100 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.196 (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: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -496.590658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.590658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.879714 (E_RNA) where: Base-Base interactions energy: -377.601 where: short stacking energy: -136.987 Base-Backbone interact. energy: 1.388 local terms energy: -124.666495 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 4.289 (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: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -494.891026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.891026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.035454 (E_RNA) where: Base-Base interactions energy: -380.022 where: short stacking energy: -139.872 Base-Backbone interact. energy: 0.917 local terms energy: -118.931247 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 3.144 (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: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -495.878223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.878223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.239150 (E_RNA) where: Base-Base interactions energy: -371.777 where: short stacking energy: -137.236 Base-Backbone interact. energy: 0.531 local terms energy: -128.016761 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -603.840750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.840750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.950762 (E_RNA) where: Base-Base interactions energy: -445.922 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.004 local terms energy: -158.024956 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -47.849 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: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -612.687218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.687218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.908106 (E_RNA) where: Base-Base interactions energy: -444.821 where: short stacking energy: -170.229 Base-Backbone interact. energy: -0.011 local terms energy: -168.076450 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -52.314 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: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -602.399563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.399563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.478680 (E_RNA) where: Base-Base interactions energy: -447.352 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.122 local terms energy: -155.004385 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -578.951978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.951978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.269894 (E_RNA) where: Base-Base interactions energy: -423.094 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.002 local terms energy: -156.174356 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -585.217669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.217669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.323912 (E_RNA) where: Base-Base interactions energy: -442.957 where: short stacking energy: -172.730 Base-Backbone interact. energy: 0.632 local terms energy: -142.998241 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -579.986005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.986005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.684504 (E_RNA) where: Base-Base interactions energy: -430.092 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.248 local terms energy: -151.012958 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -568.230183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.230183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.674617 (E_RNA) where: Base-Base interactions energy: -419.855 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.003 local terms energy: -148.816438 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -503.299956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.299956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.586361 (E_RNA) where: Base-Base interactions energy: -377.559 where: short stacking energy: -137.523 Base-Backbone interact. energy: 1.436 local terms energy: -127.463900 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -505.862445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.862445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.636853 (E_RNA) where: Base-Base interactions energy: -372.543 where: short stacking energy: -134.761 Base-Backbone interact. energy: 0.266 local terms energy: -137.360489 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -40.173 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: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -482.063032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.063032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.463539 (E_RNA) where: Base-Base interactions energy: -364.544 where: short stacking energy: -133.302 Base-Backbone interact. energy: -0.586 local terms energy: -121.333593 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -622.181812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.181812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.318894 (E_RNA) where: Base-Base interactions energy: -452.034 where: short stacking energy: -174.072 Base-Backbone interact. energy: -0.243 local terms energy: -170.042079 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -51.458 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -609.885113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.885113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.088348 (E_RNA) where: Base-Base interactions energy: -444.067 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.123 local terms energy: -165.897945 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -599.566101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.566101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.820501 (E_RNA) where: Base-Base interactions energy: -439.168 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.163 local terms energy: -160.489791 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -51.382 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: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -588.820400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.820400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.481930 (E_RNA) where: Base-Base interactions energy: -437.258 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.003 local terms energy: -152.221639 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -583.290956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.290956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.390236 (E_RNA) where: Base-Base interactions energy: -425.088 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.001 local terms energy: -158.300852 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -48.106 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: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -587.641539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.641539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.892613 (E_RNA) where: Base-Base interactions energy: -430.237 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.001 local terms energy: -157.655114 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -512.814530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.814530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.206563 (E_RNA) where: Base-Base interactions energy: -382.464 where: short stacking energy: -140.240 Base-Backbone interact. energy: 0.989 local terms energy: -131.731700 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -41.399 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: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -564.098601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.098601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.411943 (E_RNA) where: Base-Base interactions energy: -418.174 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.633 local terms energy: -145.604575 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -49.543 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: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -501.201444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.201444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.643338 (E_RNA) where: Base-Base interactions energy: -363.224 where: short stacking energy: -138.260 Base-Backbone interact. energy: -0.161 local terms energy: -140.258157 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -37.670 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: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -479.181107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.181107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.897178 (E_RNA) where: Base-Base interactions energy: -360.852 where: short stacking energy: -136.510 Base-Backbone interact. energy: 2.867 local terms energy: -122.912471 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -611.255952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.255952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.589917 (E_RNA) where: Base-Base interactions energy: -443.130 where: short stacking energy: -174.870 Base-Backbone interact. energy: -0.001 local terms energy: -168.603581 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -602.641031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.641031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.811980 (E_RNA) where: Base-Base interactions energy: -438.512 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.000 local terms energy: -164.299831 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -599.900170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.900170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.208293 (E_RNA) where: Base-Base interactions energy: -436.384 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.002 local terms energy: -163.822786 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -584.134952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.134952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.218589 (E_RNA) where: Base-Base interactions energy: -431.757 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.472 local terms energy: -152.875336 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -582.933481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.933481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.231982 (E_RNA) where: Base-Base interactions energy: -426.820 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.015 local terms energy: -156.397321 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -49.071 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: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -573.732928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.732928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.960206 (E_RNA) where: Base-Base interactions energy: -427.464 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.006 local terms energy: -146.490069 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -516.646456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.646456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.144888 (E_RNA) where: Base-Base interactions energy: -387.059 where: short stacking energy: -143.357 Base-Backbone interact. energy: 0.536 local terms energy: -130.621614 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -40.224 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: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -572.076819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.076819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.393547 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.001 local terms energy: -151.663851 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -47.723 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: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -485.402759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.402759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.156184 (E_RNA) where: Base-Base interactions energy: -362.035 where: short stacking energy: -130.464 Base-Backbone interact. energy: 4.611 local terms energy: -128.732384 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -36.153 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: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -479.590635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.590635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.431177 (E_RNA) where: Base-Base interactions energy: -359.701 where: short stacking energy: -136.218 Base-Backbone interact. energy: 3.459 local terms energy: -126.191703 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -612.811095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.811095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.942704 (E_RNA) where: Base-Base interactions energy: -441.296 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.000 local terms energy: -171.646683 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -51.582 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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -605.438687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.438687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.642016 (E_RNA) where: Base-Base interactions energy: -448.788 where: short stacking energy: -170.634 Base-Backbone interact. energy: -0.213 local terms energy: -156.641189 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -597.386615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.386615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.612090 (E_RNA) where: Base-Base interactions energy: -440.142 where: short stacking energy: -171.356 Base-Backbone interact. energy: -0.001 local terms energy: -157.469126 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -49.435 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: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -580.661235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.661235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.015798 (E_RNA) where: Base-Base interactions energy: -429.477 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.002 local terms energy: -152.171671 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -569.597316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.597316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.665599 (E_RNA) where: Base-Base interactions energy: -425.268 where: short stacking energy: -163.356 Base-Backbone interact. energy: 0.131 local terms energy: -144.529060 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -47.397 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: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -577.899479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.899479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.581706 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.488 local terms energy: -161.362882 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -571.733224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.733224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.127347 (E_RNA) where: Base-Base interactions energy: -427.543 where: short stacking energy: -168.392 Base-Backbone interact. energy: 1.308 local terms energy: -145.893227 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -51.042 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: 224 Temperature: 1.250000 Total energy: -497.749010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.749010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.798789 (E_RNA) where: Base-Base interactions energy: -364.540 where: short stacking energy: -132.096 Base-Backbone interact. energy: -1.160 local terms energy: -134.098243 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -37.212 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: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -488.964410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.964410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.507611 (E_RNA) where: Base-Base interactions energy: -355.794 where: short stacking energy: -134.924 Base-Backbone interact. energy: 0.216 local terms energy: -135.969608 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -473.279016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.279016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.053893 (E_RNA) where: Base-Base interactions energy: -336.693 where: short stacking energy: -132.913 Base-Backbone interact. energy: 2.289 local terms energy: -141.650025 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -608.398205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.398205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.837216 (E_RNA) where: Base-Base interactions energy: -447.859 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.000 local terms energy: -161.372862 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -600.701211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.701211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.785329 (E_RNA) where: Base-Base interactions energy: -439.279 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.046 local terms energy: -161.459791 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -596.189986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.189986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.464765 (E_RNA) where: Base-Base interactions energy: -438.248 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.010 local terms energy: -158.206810 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -590.492418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.492418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.786026 (E_RNA) where: Base-Base interactions energy: -433.563 where: short stacking energy: -166.036 Base-Backbone interact. energy: 0.705 local terms energy: -157.927816 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.441 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: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -578.725051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.725051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.996925 (E_RNA) where: Base-Base interactions energy: -424.165 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.001 local terms energy: -155.432017 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -576.598281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.598281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.838039 (E_RNA) where: Base-Base interactions energy: -428.550 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.002 local terms energy: -148.286961 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -575.405981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.405981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.943796 (E_RNA) where: Base-Base interactions energy: -425.015 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.004 local terms energy: -150.924486 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -508.263319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.263319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.256421 (E_RNA) where: Base-Base interactions energy: -376.927 where: short stacking energy: -141.208 Base-Backbone interact. energy: 0.062 local terms energy: -132.566344 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -506.252054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.252054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.396421 (E_RNA) where: Base-Base interactions energy: -378.234 where: short stacking energy: -134.216 Base-Backbone interact. energy: 1.806 local terms energy: -129.968051 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -38.089 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: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -472.907532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.907532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.433407 (E_RNA) where: Base-Base interactions energy: -341.470 where: short stacking energy: -129.973 Base-Backbone interact. energy: -0.203 local terms energy: -133.760207 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -612.969043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.969043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.138133 (E_RNA) where: Base-Base interactions energy: -448.771 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.322 local terms energy: -164.045695 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -49.522 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: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -599.530630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.530630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.833893 (E_RNA) where: Base-Base interactions energy: -433.126 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.005 local terms energy: -166.834663 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -601.798660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.798660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.861441 (E_RNA) where: Base-Base interactions energy: -437.498 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.042 local terms energy: -164.321867 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -50.657 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: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -591.776852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.776852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.055799 (E_RNA) where: Base-Base interactions energy: -427.540 where: short stacking energy: -163.794 Base-Backbone interact. energy: 0.281 local terms energy: -164.796903 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -48.942 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: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -590.127345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.127345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.301332 (E_RNA) where: Base-Base interactions energy: -429.771 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.004 local terms energy: -160.526620 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -48.658 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: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -573.881589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.375949 (E_RNA) where: Base-Base interactions energy: -414.104 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.212 local terms energy: -160.060381 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -526.644673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.644673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.123627 (E_RNA) where: Base-Base interactions energy: -385.760 where: short stacking energy: -145.446 Base-Backbone interact. energy: 2.817 local terms energy: -144.180353 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -37.909 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: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -565.544662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.544662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.059743 (E_RNA) where: Base-Base interactions energy: -416.564 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.008 local terms energy: -149.487694 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -484.103344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.103344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.729581 (E_RNA) where: Base-Base interactions energy: -361.323 where: short stacking energy: -139.622 Base-Backbone interact. energy: -0.637 local terms energy: -123.769843 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -469.460683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.460683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.322051 (E_RNA) where: Base-Base interactions energy: -350.479 where: short stacking energy: -126.598 Base-Backbone interact. energy: 0.306 local terms energy: -124.590093 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -612.945473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.945473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.230819 (E_RNA) where: Base-Base interactions energy: -449.001 where: short stacking energy: -178.097 Base-Backbone interact. energy: -0.004 local terms energy: -164.225859 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -610.305838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.305838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.422843 (E_RNA) where: Base-Base interactions energy: -445.190 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.001 local terms energy: -165.232425 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -596.713895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.713895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.889679 (E_RNA) where: Base-Base interactions energy: -438.631 where: short stacking energy: -172.154 Base-Backbone interact. energy: -0.011 local terms energy: -158.247420 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -593.491591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.491591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.731627 (E_RNA) where: Base-Base interactions energy: -425.133 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.001 local terms energy: -168.597521 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -584.921970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.921970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.068631 (E_RNA) where: Base-Base interactions energy: -432.847 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.008 local terms energy: -152.213866 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -46.771 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: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -578.465929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.465929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.692559 (E_RNA) where: Base-Base interactions energy: -431.476 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.001 local terms energy: -147.216060 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -532.718910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.718910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.228440 (E_RNA) where: Base-Base interactions energy: -394.554 where: short stacking energy: -142.670 Base-Backbone interact. energy: 2.725 local terms energy: -141.399542 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -569.186077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.186077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.672699 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.154 local terms energy: -142.363953 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -482.600805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.600805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.559395 (E_RNA) where: Base-Base interactions energy: -364.957 where: short stacking energy: -138.776 Base-Backbone interact. energy: -0.619 local terms energy: -119.983917 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -477.863509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.863509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.245634 (E_RNA) where: Base-Base interactions energy: -356.015 where: short stacking energy: -130.661 Base-Backbone interact. energy: 2.724 local terms energy: -126.151514 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -619.434877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.434877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.777009 (E_RNA) where: Base-Base interactions energy: -448.580 where: short stacking energy: -177.287 Base-Backbone interact. energy: -0.001 local terms energy: -171.195940 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -50.463 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: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -603.465855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.465855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.610399 (E_RNA) where: Base-Base interactions energy: -445.670 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.002 local terms energy: -157.938909 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -48.431 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: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -598.580700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.580700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.872729 (E_RNA) where: Base-Base interactions energy: -445.947 where: short stacking energy: -173.241 Base-Backbone interact. energy: -0.002 local terms energy: -152.923232 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -50.400 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: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -588.449998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.449998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.839680 (E_RNA) where: Base-Base interactions energy: -428.427 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.001 local terms energy: -160.411451 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -52.334 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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -588.710596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.710596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.774813 (E_RNA) where: Base-Base interactions energy: -440.385 where: short stacking energy: -171.666 Base-Backbone interact. energy: 1.759 local terms energy: -150.149606 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -574.531881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.531881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.593247 (E_RNA) where: Base-Base interactions energy: -422.824 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.010 local terms energy: -151.759288 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -564.016853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.016853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.256607 (E_RNA) where: Base-Base interactions energy: -420.849 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.006 local terms energy: -143.402449 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -513.835715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.835715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.106249 (E_RNA) where: Base-Base interactions energy: -381.207 where: short stacking energy: -136.102 Base-Backbone interact. energy: 1.565 local terms energy: -138.665310 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -487.197223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.197223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.871358 (E_RNA) where: Base-Base interactions energy: -362.298 where: short stacking energy: -136.888 Base-Backbone interact. energy: -0.978 local terms energy: -124.803285 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -467.875951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.875951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.253511 (E_RNA) where: Base-Base interactions energy: -351.169 where: short stacking energy: -131.276 Base-Backbone interact. energy: 0.333 local terms energy: -122.416745 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 5.378 (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: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -614.372451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.372451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.416095 (E_RNA) where: Base-Base interactions energy: -453.296 where: short stacking energy: -175.239 Base-Backbone interact. energy: -0.004 local terms energy: -161.116159 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -48.646 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: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -599.427427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.427427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.526624 (E_RNA) where: Base-Base interactions energy: -439.033 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.002 local terms energy: -160.492292 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -49.190 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: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -601.006828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.006828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.094459 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.002 local terms energy: -162.158216 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -52.358 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: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -578.978250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.978250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.197768 (E_RNA) where: Base-Base interactions energy: -434.555 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.015 local terms energy: -144.627507 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -580.308594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.308594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.617818 (E_RNA) where: Base-Base interactions energy: -433.711 where: short stacking energy: -168.876 Base-Backbone interact. energy: 0.359 local terms energy: -147.265737 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -50.202 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: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -586.331690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.331690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.753854 (E_RNA) where: Base-Base interactions energy: -425.224 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.020 local terms energy: -161.509759 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -569.108733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.108733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.516242 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.169 local terms energy: -143.496508 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -51.145 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: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -492.556945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.556945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.636459 (E_RNA) where: Base-Base interactions energy: -380.477 where: short stacking energy: -136.898 Base-Backbone interact. energy: 1.830 local terms energy: -114.989478 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -488.208883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.208883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.649173 (E_RNA) where: Base-Base interactions energy: -359.916 where: short stacking energy: -133.425 Base-Backbone interact. energy: -0.945 local terms energy: -129.788803 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -462.706898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.706898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.834075 (E_RNA) where: Base-Base interactions energy: -347.310 where: short stacking energy: -130.255 Base-Backbone interact. energy: 2.474 local terms energy: -121.997908 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -35.715 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: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -604.148044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.148044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.234821 (E_RNA) where: Base-Base interactions energy: -440.204 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.003 local terms energy: -164.028401 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -607.711604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.711604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.932733 (E_RNA) where: Base-Base interactions energy: -444.038 where: short stacking energy: -172.550 Base-Backbone interact. energy: -0.000 local terms energy: -163.894347 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -48.109 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: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -599.365652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.365652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.406000 (E_RNA) where: Base-Base interactions energy: -436.930 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.001 local terms energy: -162.475239 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -49.028 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: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -587.528273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.528273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.802719 (E_RNA) where: Base-Base interactions energy: -433.149 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.003 local terms energy: -154.650506 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -588.229774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.229774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.994694 (E_RNA) where: Base-Base interactions energy: -425.612 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.212 local terms energy: -163.170208 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -51.311 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: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -566.120075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.120075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.859290 (E_RNA) where: Base-Base interactions energy: -422.952 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.003 local terms energy: -143.904434 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -579.737422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.737422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.921008 (E_RNA) where: Base-Base interactions energy: -426.778 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.173 local terms energy: -152.969768 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -48.860 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: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -499.206792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.206792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.203880 (E_RNA) where: Base-Base interactions energy: -367.706 where: short stacking energy: -131.804 Base-Backbone interact. energy: 1.518 local terms energy: -135.016312 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -35.345 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: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -452.002430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.002430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.267578 (E_RNA) where: Base-Base interactions energy: -343.591 where: short stacking energy: -128.919 Base-Backbone interact. energy: -0.779 local terms energy: -110.897675 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -455.290545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.290545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.640196 (E_RNA) where: Base-Base interactions energy: -352.684 where: short stacking energy: -135.227 Base-Backbone interact. energy: 2.728 local terms energy: -108.683870 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -601.966167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.966167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.092166 (E_RNA) where: Base-Base interactions energy: -443.297 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.010 local terms energy: -158.785904 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -609.342507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.342507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.594009 (E_RNA) where: Base-Base interactions energy: -446.441 where: short stacking energy: -175.509 Base-Backbone interact. energy: -0.003 local terms energy: -163.149815 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -604.869697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.869697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.191135 (E_RNA) where: Base-Base interactions energy: -433.545 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.001 local terms energy: -171.644876 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -590.240484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.240484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.693708 (E_RNA) where: Base-Base interactions energy: -423.791 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.633 local terms energy: -166.269150 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -586.462655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.462655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.601574 (E_RNA) where: Base-Base interactions energy: -438.210 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.006 local terms energy: -148.385456 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -579.983528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.983528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.436456 (E_RNA) where: Base-Base interactions energy: -432.839 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.001 local terms energy: -147.596605 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -570.632976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.632976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.790761 (E_RNA) where: Base-Base interactions energy: -423.163 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.592 local terms energy: -147.035927 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -47.301 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: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -477.338205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.338205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.000599 (E_RNA) where: Base-Base interactions energy: -344.118 where: short stacking energy: -128.532 Base-Backbone interact. energy: -0.571 local terms energy: -134.171993 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -491.537850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.537850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.443344 (E_RNA) where: Base-Base interactions energy: -367.543 where: short stacking energy: -135.640 Base-Backbone interact. energy: -0.496 local terms energy: -127.404240 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 3.905 (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: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -458.825749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.825749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.140029 (E_RNA) where: Base-Base interactions energy: -339.113 where: short stacking energy: -126.810 Base-Backbone interact. energy: -0.135 local terms energy: -122.892907 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -35.623 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: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -614.556508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.556508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.803717 (E_RNA) where: Base-Base interactions energy: -445.112 where: short stacking energy: -172.766 Base-Backbone interact. energy: -0.041 local terms energy: -169.667164 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -593.971705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.971705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.045614 (E_RNA) where: Base-Base interactions energy: -435.043 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.026 local terms energy: -158.977009 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -594.828315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.828315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.010725 (E_RNA) where: Base-Base interactions energy: -434.105 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.003 local terms energy: -160.903024 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -597.333594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.333594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.493261 (E_RNA) where: Base-Base interactions energy: -436.560 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.000 local terms energy: -160.933048 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -583.499572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.499572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.759814 (E_RNA) where: Base-Base interactions energy: -428.502 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.082 local terms energy: -155.174857 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.873 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: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -578.791171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.791171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.000072 (E_RNA) where: Base-Base interactions energy: -427.070 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.007 local terms energy: -151.923573 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -564.699869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.699869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.999605 (E_RNA) where: Base-Base interactions energy: -422.119 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.451 local terms energy: -142.430179 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -48.221 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: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -493.941052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.941052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.399791 (E_RNA) where: Base-Base interactions energy: -369.558 where: short stacking energy: -134.211 Base-Backbone interact. energy: -0.314 local terms energy: -125.528300 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -39.049 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: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -472.743907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.743907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.370964 (E_RNA) where: Base-Base interactions energy: -361.839 where: short stacking energy: -127.294 Base-Backbone interact. energy: 2.127 local terms energy: -113.659219 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -36.378 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: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -486.246880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.246880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.272055 (E_RNA) where: Base-Base interactions energy: -363.621 where: short stacking energy: -136.247 Base-Backbone interact. energy: 1.119 local terms energy: -127.769434 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -37.872 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: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -611.350677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.350677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.629191 (E_RNA) where: Base-Base interactions energy: -442.388 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.001 local terms energy: -169.240245 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -600.686933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.686933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.842736 (E_RNA) where: Base-Base interactions energy: -436.058 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.006 local terms energy: -164.779704 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -601.252494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.252494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.409229 (E_RNA) where: Base-Base interactions energy: -433.971 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.124 local terms energy: -167.313950 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -52.610 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: 233 Temperature: 1.050000 Total energy: -587.711082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.711082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.085018 (E_RNA) where: Base-Base interactions energy: -423.106 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.124 local terms energy: -164.854547 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -590.255851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.255851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.405946 (E_RNA) where: Base-Base interactions energy: -435.495 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.004 local terms energy: -154.907128 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -49.549 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: 233 Temperature: 1.150000 Total energy: -573.930910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.930910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.111940 (E_RNA) where: Base-Base interactions energy: -432.808 where: short stacking energy: -170.884 Base-Backbone interact. energy: -0.026 local terms energy: -141.633871 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -571.286938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.286938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.665256 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.004 local terms energy: -140.159877 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -503.659710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.659710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.095999 (E_RNA) where: Base-Base interactions energy: -383.449 where: short stacking energy: -142.633 Base-Backbone interact. energy: 3.179 local terms energy: -124.826348 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -470.913215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.913215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.921399 (E_RNA) where: Base-Base interactions energy: -348.568 where: short stacking energy: -130.585 Base-Backbone interact. energy: 0.324 local terms energy: -125.677393 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -474.623459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.623459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.509147 (E_RNA) where: Base-Base interactions energy: -354.064 where: short stacking energy: -128.652 Base-Backbone interact. energy: 2.506 local terms energy: -124.950957 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -601.482070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.482070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.718861 (E_RNA) where: Base-Base interactions energy: -443.328 where: short stacking energy: -170.962 Base-Backbone interact. energy: -0.006 local terms energy: -158.385270 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -50.953 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: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -604.790517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.790517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.954997 (E_RNA) where: Base-Base interactions energy: -440.661 where: short stacking energy: -175.149 Base-Backbone interact. energy: -0.007 local terms energy: -164.287717 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -589.913883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.913883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.179889 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.445 local terms energy: -160.073103 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -50.184 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: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -597.974759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.974759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.122453 (E_RNA) where: Base-Base interactions energy: -440.329 where: short stacking energy: -170.564 Base-Backbone interact. energy: -0.283 local terms energy: -157.510980 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -49.818 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: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -578.404012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.404012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.568449 (E_RNA) where: Base-Base interactions energy: -428.246 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.001 local terms energy: -150.820585 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.164 (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: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -583.036784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.036784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.436934 (E_RNA) where: Base-Base interactions energy: -439.147 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.007 local terms energy: -144.282654 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -48.869 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: 234 Temperature: 1.200000 Total energy: -564.979964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.979964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.575667 (E_RNA) where: Base-Base interactions energy: -418.147 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.001 local terms energy: -147.427721 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -506.465410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.465410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.057452 (E_RNA) where: Base-Base interactions energy: -377.561 where: short stacking energy: -140.608 Base-Backbone interact. energy: 3.821 local terms energy: -133.316854 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -471.205491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.205491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.431251 (E_RNA) where: Base-Base interactions energy: -357.155 where: short stacking energy: -128.764 Base-Backbone interact. energy: -0.238 local terms energy: -118.039084 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -38.098 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: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -453.816726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.816726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.557684 (E_RNA) where: Base-Base interactions energy: -349.488 where: short stacking energy: -128.060 Base-Backbone interact. energy: 0.744 local terms energy: -107.814202 where: bonds (distance) C4'-P energy: -9.781 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -601.227368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.227368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.510598 (E_RNA) where: Base-Base interactions energy: -439.847 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.001 local terms energy: -161.662613 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -606.795119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.795119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.925488 (E_RNA) where: Base-Base interactions energy: -447.098 where: short stacking energy: -170.349 Base-Backbone interact. energy: -0.020 local terms energy: -159.807781 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -595.764854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.764854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.638674 (E_RNA) where: Base-Base interactions energy: -438.165 where: short stacking energy: -172.811 Base-Backbone interact. energy: -0.017 local terms energy: -159.863575 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -589.800819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.800819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.016372 (E_RNA) where: Base-Base interactions energy: -438.735 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.001 local terms energy: -151.280034 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -49.772 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: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -582.284986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.284986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.862362 (E_RNA) where: Base-Base interactions energy: -425.799 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.002 local terms energy: -157.573629 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.577 (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: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -578.109178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.109178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.244435 (E_RNA) where: Base-Base interactions energy: -438.288 where: short stacking energy: -173.422 Base-Backbone interact. energy: -0.214 local terms energy: -139.742000 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -49.434 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: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -571.403849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.403849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.537464 (E_RNA) where: Base-Base interactions energy: -422.142 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.004 local terms energy: -149.391702 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -492.660645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.660645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.626595 (E_RNA) where: Base-Base interactions energy: -362.905 where: short stacking energy: -130.835 Base-Backbone interact. energy: 0.240 local terms energy: -131.962174 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -482.685945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.685945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.849898 (E_RNA) where: Base-Base interactions energy: -366.339 where: short stacking energy: -136.446 Base-Backbone interact. energy: 0.358 local terms energy: -120.868371 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -486.303224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.303224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.412116 (E_RNA) where: Base-Base interactions energy: -364.609 where: short stacking energy: -140.506 Base-Backbone interact. energy: -0.198 local terms energy: -124.605436 where: bonds (distance) C4'-P energy: -11.314 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -614.290480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.290480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.476986 (E_RNA) where: Base-Base interactions energy: -453.637 where: short stacking energy: -175.486 Base-Backbone interact. energy: -0.005 local terms energy: -160.835309 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -607.026168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.026168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.296086 (E_RNA) where: Base-Base interactions energy: -432.724 where: short stacking energy: -170.356 Base-Backbone interact. energy: -0.454 local terms energy: -174.118680 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -51.255 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: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -588.940104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.940104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.957550 (E_RNA) where: Base-Base interactions energy: -430.433 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.239 local terms energy: -159.311123 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -591.686946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.686946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.101321 (E_RNA) where: Base-Base interactions energy: -439.955 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.001 local terms energy: -152.227173 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.414 (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: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -584.061566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.061566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.611075 (E_RNA) where: Base-Base interactions energy: -418.685 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.580 local terms energy: -165.346458 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -573.161139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.161139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.473408 (E_RNA) where: Base-Base interactions energy: -420.652 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.005 local terms energy: -156.583209 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.767 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -574.203610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.203610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.633531 (E_RNA) where: Base-Base interactions energy: -416.031 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.007 local terms energy: -158.596101 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -499.731703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.731703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.846823 (E_RNA) where: Base-Base interactions energy: -367.745 where: short stacking energy: -140.738 Base-Backbone interact. energy: -0.212 local terms energy: -132.890200 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -510.984572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.984572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.291035 (E_RNA) where: Base-Base interactions energy: -384.044 where: short stacking energy: -139.834 Base-Backbone interact. energy: 0.014 local terms energy: -127.260859 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -39.285 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: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -480.629467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.629467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.321054 (E_RNA) where: Base-Base interactions energy: -353.865 where: short stacking energy: -127.645 Base-Backbone interact. energy: 0.177 local terms energy: -128.633259 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -612.283743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.283743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.405669 (E_RNA) where: Base-Base interactions energy: -443.514 where: short stacking energy: -170.556 Base-Backbone interact. energy: -0.006 local terms energy: -168.885611 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -52.257 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: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -603.335689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.335689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.513325 (E_RNA) where: Base-Base interactions energy: -445.886 where: short stacking energy: -173.593 Base-Backbone interact. energy: -0.001 local terms energy: -157.626018 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -600.282845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.282845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.300300 (E_RNA) where: Base-Base interactions energy: -440.824 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.158 local terms energy: -159.319182 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -49.831 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: 237 Temperature: 1.050000 Total energy: -599.680371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.680371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.950991 (E_RNA) where: Base-Base interactions energy: -436.305 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.001 local terms energy: -163.770118 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -589.853939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.853939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.283278 (E_RNA) where: Base-Base interactions energy: -425.697 where: short stacking energy: -160.679 Base-Backbone interact. energy: -0.013 local terms energy: -164.573179 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -583.321012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.321012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.619672 (E_RNA) where: Base-Base interactions energy: -430.979 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.000 local terms energy: -152.640555 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -564.257554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.257554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.337148 (E_RNA) where: Base-Base interactions energy: -424.830 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.049 local terms energy: -141.061052 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -496.615027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.615027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.627907 (E_RNA) where: Base-Base interactions energy: -363.983 where: short stacking energy: -130.509 Base-Backbone interact. energy: -0.804 local terms energy: -133.840571 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -521.975854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.975854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.955146 (E_RNA) where: Base-Base interactions energy: -392.846 where: short stacking energy: -146.175 Base-Backbone interact. energy: 5.260 local terms energy: -135.611653 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -479.348134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.348134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.488001 (E_RNA) where: Base-Base interactions energy: -362.887 where: short stacking energy: -142.777 Base-Backbone interact. energy: -0.360 local terms energy: -117.240863 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 1.140 (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: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -605.934213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.934213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.569729 (E_RNA) where: Base-Base interactions energy: -448.047 where: short stacking energy: -177.468 Base-Backbone interact. energy: -0.004 local terms energy: -158.518734 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -606.982750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.982750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.086553 (E_RNA) where: Base-Base interactions energy: -443.751 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.002 local terms energy: -163.333777 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -52.215 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: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -602.861078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.861078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.009325 (E_RNA) where: Base-Base interactions energy: -440.799 where: short stacking energy: -172.159 Base-Backbone interact. energy: -0.001 local terms energy: -162.209639 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -596.257219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.257219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.503069 (E_RNA) where: Base-Base interactions energy: -441.888 where: short stacking energy: -171.684 Base-Backbone interact. energy: -0.001 local terms energy: -154.613961 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -50.490 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: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -584.504509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.504509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.602244 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.007 local terms energy: -150.957556 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -50.541 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: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -579.109015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.109015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.444233 (E_RNA) where: Base-Base interactions energy: -426.271 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.122 local terms energy: -153.051154 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -49.360 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: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -570.785240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.785240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.348838 (E_RNA) where: Base-Base interactions energy: -423.221 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.190 local terms energy: -148.157018 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -504.623711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.623711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.738269 (E_RNA) where: Base-Base interactions energy: -387.022 where: short stacking energy: -143.805 Base-Backbone interact. energy: -0.766 local terms energy: -119.949998 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -500.527371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.527371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.192915 (E_RNA) where: Base-Base interactions energy: -373.538 where: short stacking energy: -138.780 Base-Backbone interact. energy: -0.055 local terms energy: -127.600212 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -11.528 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -493.698557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.698557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.487589 (E_RNA) where: Base-Base interactions energy: -369.397 where: short stacking energy: -140.894 Base-Backbone interact. energy: -0.048 local terms energy: -126.042325 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -609.884523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.884523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.108980 (E_RNA) where: Base-Base interactions energy: -445.983 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.001 local terms energy: -164.125203 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -609.595276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.595276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.682487 (E_RNA) where: Base-Base interactions energy: -452.156 where: short stacking energy: -177.225 Base-Backbone interact. energy: -0.003 local terms energy: -157.523718 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -50.895 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: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -601.768683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.768683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.848574 (E_RNA) where: Base-Base interactions energy: -435.277 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.124 local terms energy: -166.447593 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -24.664 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: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -598.273880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.273880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.811952 (E_RNA) where: Base-Base interactions energy: -439.465 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.014 local terms energy: -159.332808 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -578.227172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.227172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.790772 (E_RNA) where: Base-Base interactions energy: -430.909 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.001 local terms energy: -147.880733 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -564.872664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.872664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.217115 (E_RNA) where: Base-Base interactions energy: -424.524 where: short stacking energy: -164.934 Base-Backbone interact. energy: 1.581 local terms energy: -142.273718 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -577.118759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.118759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.656475 (E_RNA) where: Base-Base interactions energy: -425.839 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.001 local terms energy: -152.416119 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -495.598177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.598177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.904550 (E_RNA) where: Base-Base interactions energy: -368.024 where: short stacking energy: -132.731 Base-Backbone interact. energy: -1.950 local terms energy: -126.930284 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -36.708 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: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -499.896880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.896880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.909120 (E_RNA) where: Base-Base interactions energy: -364.521 where: short stacking energy: -127.924 Base-Backbone interact. energy: 0.359 local terms energy: -140.747178 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -493.544013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.544013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.362883 (E_RNA) where: Base-Base interactions energy: -374.242 where: short stacking energy: -144.391 Base-Backbone interact. energy: 0.563 local terms energy: -121.683878 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -612.083983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.083983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.650206 (E_RNA) where: Base-Base interactions energy: -442.954 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.000 local terms energy: -169.695811 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -49.734 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: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -596.180030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.180030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.455454 (E_RNA) where: Base-Base interactions energy: -436.332 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.001 local terms energy: -160.121750 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -605.091142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.091142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.491011 (E_RNA) where: Base-Base interactions energy: -444.569 where: short stacking energy: -172.259 Base-Backbone interact. energy: -0.006 local terms energy: -160.915820 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -589.582264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.582264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.917921 (E_RNA) where: Base-Base interactions energy: -433.303 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.004 local terms energy: -156.610742 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -571.510532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.510532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.880534 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.041 local terms energy: -141.536086 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -560.752624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.752624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.150199 (E_RNA) where: Base-Base interactions energy: -417.932 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.029 local terms energy: -143.189967 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -563.626352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.626352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.867310 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.004 local terms energy: -145.869238 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -503.407411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.407411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.353352 (E_RNA) where: Base-Base interactions energy: -373.983 where: short stacking energy: -140.797 Base-Backbone interact. energy: 1.238 local terms energy: -132.677359 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.946 (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: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -496.304504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.304504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.078908 (E_RNA) where: Base-Base interactions energy: -367.379 where: short stacking energy: -130.146 Base-Backbone interact. energy: 0.621 local terms energy: -130.321736 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -492.681295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.681295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.285163 (E_RNA) where: Base-Base interactions energy: -367.269 where: short stacking energy: -136.147 Base-Backbone interact. energy: -0.345 local terms energy: -127.671943 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -613.690243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.690243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.798810 (E_RNA) where: Base-Base interactions energy: -444.944 where: short stacking energy: -170.689 Base-Backbone interact. energy: -0.000 local terms energy: -168.854344 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -50.287 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: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -597.445976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.445976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.513840 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.274 local terms energy: -162.070640 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -591.774197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.774197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.177225 (E_RNA) where: Base-Base interactions energy: -438.263 where: short stacking energy: -170.930 Base-Backbone interact. energy: -0.001 local terms energy: -153.912868 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -589.215397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.215397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.452251 (E_RNA) where: Base-Base interactions energy: -426.795 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.361 local terms energy: -162.295628 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -45.277 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: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -576.866510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.866510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.982879 (E_RNA) where: Base-Base interactions energy: -437.764 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.000 local terms energy: -139.218705 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -47.755 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: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -567.242423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.242423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.690908 (E_RNA) where: Base-Base interactions energy: -429.964 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.057 local terms energy: -137.669862 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -557.696550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.696550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.862428 (E_RNA) where: Base-Base interactions energy: -414.451 where: short stacking energy: -151.816 Base-Backbone interact. energy: -0.000 local terms energy: -144.154515 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -504.431157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.431157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.262715 (E_RNA) where: Base-Base interactions energy: -380.203 where: short stacking energy: -140.118 Base-Backbone interact. energy: 8.104 local terms energy: -134.164191 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 1.832 (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: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -481.635798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.635798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.870122 (E_RNA) where: Base-Base interactions energy: -347.956 where: short stacking energy: -137.137 Base-Backbone interact. energy: -0.201 local terms energy: -139.712720 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -491.531317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.531317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.981215 (E_RNA) where: Base-Base interactions energy: -363.286 where: short stacking energy: -134.638 Base-Backbone interact. energy: -0.809 local terms energy: -130.899475 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -605.064474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.064474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.666773 (E_RNA) where: Base-Base interactions energy: -433.822 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.280 local terms energy: -171.564995 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -50.204 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: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -611.225156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.225156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.314320 (E_RNA) where: Base-Base interactions energy: -447.748 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.166 local terms energy: -163.401024 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -52.191 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: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -584.540096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.540096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.770792 (E_RNA) where: Base-Base interactions energy: -439.491 where: short stacking energy: -171.955 Base-Backbone interact. energy: -0.250 local terms energy: -145.030127 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -589.926555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.926555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.272002 (E_RNA) where: Base-Base interactions energy: -443.118 where: short stacking energy: -175.060 Base-Backbone interact. energy: -0.000 local terms energy: -147.153550 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -49.889 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: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -581.119016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.119016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.390593 (E_RNA) where: Base-Base interactions energy: -435.455 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.610 local terms energy: -145.325928 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -49.275 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: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -566.494662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.494662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.124827 (E_RNA) where: Base-Base interactions energy: -413.843 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.045 local terms energy: -153.236413 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -50.037 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: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -550.966038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.966038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.543907 (E_RNA) where: Base-Base interactions energy: -415.296 where: short stacking energy: -160.559 Base-Backbone interact. energy: 1.027 local terms energy: -137.274991 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -493.813062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.813062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.855109 (E_RNA) where: Base-Base interactions energy: -375.727 where: short stacking energy: -141.541 Base-Backbone interact. energy: -0.438 local terms energy: -119.689781 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -496.819529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.819529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.293873 (E_RNA) where: Base-Base interactions energy: -377.042 where: short stacking energy: -129.810 Base-Backbone interact. energy: 3.283 local terms energy: -123.534553 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -464.441676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.441676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.430495 (E_RNA) where: Base-Base interactions energy: -340.419 where: short stacking energy: -128.829 Base-Backbone interact. energy: -0.101 local terms energy: -128.909908 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 4.989 (S_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: 243 Temperature: 0.900000 Total energy: -602.297933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.297933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.587191 (E_RNA) where: Base-Base interactions energy: -451.154 where: short stacking energy: -175.135 Base-Backbone interact. energy: -0.294 local terms energy: -151.139868 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -615.845108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.845108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.123615 (E_RNA) where: Base-Base interactions energy: -446.093 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.001 local terms energy: -170.029621 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -49.860 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: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -583.532645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.532645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.959773 (E_RNA) where: Base-Base interactions energy: -428.060 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.000 local terms energy: -156.631708 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -583.995274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.995274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.770165 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.003 local terms energy: -155.143658 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -571.489646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.489646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.689493 (E_RNA) where: Base-Base interactions energy: -415.161 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.042 local terms energy: -156.486171 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -49.228 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: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -559.596546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.596546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.946328 (E_RNA) where: Base-Base interactions energy: -410.207 where: short stacking energy: -156.102 Base-Backbone interact. energy: -0.013 local terms energy: -149.725855 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -48.363 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: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -549.364440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.364440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.748880 (E_RNA) where: Base-Base interactions energy: -403.976 where: short stacking energy: -151.548 Base-Backbone interact. energy: -0.179 local terms energy: -145.593309 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -510.557032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.557032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.576396 (E_RNA) where: Base-Base interactions energy: -374.640 where: short stacking energy: -138.915 Base-Backbone interact. energy: -0.114 local terms energy: -136.823194 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -484.918064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.918064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.715907 (E_RNA) where: Base-Base interactions energy: -359.689 where: short stacking energy: -132.187 Base-Backbone interact. energy: -0.676 local terms energy: -125.351302 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -469.500775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.500775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.801495 (E_RNA) where: Base-Base interactions energy: -339.362 where: short stacking energy: -121.735 Base-Backbone interact. energy: 0.467 local terms energy: -137.905901 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -610.975751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.975751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.123072 (E_RNA) where: Base-Base interactions energy: -443.198 where: short stacking energy: -173.146 Base-Backbone interact. energy: -0.122 local terms energy: -167.803266 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -49.878 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: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -594.446118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.446118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.490538 (E_RNA) where: Base-Base interactions energy: -443.707 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.004 local terms energy: -150.779857 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -47.825 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: 244 Temperature: 1.000000 Total energy: -593.818238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.818238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.093116 (E_RNA) where: Base-Base interactions energy: -438.159 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.001 local terms energy: -156.064949 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -587.826653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.826653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.085154 (E_RNA) where: Base-Base interactions energy: -425.928 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.005 local terms energy: -162.152287 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -50.392 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: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -585.908779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.908779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.035009 (E_RNA) where: Base-Base interactions energy: -434.560 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.001 local terms energy: -151.473771 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -578.564321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.564321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.806939 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.001 local terms energy: -153.140096 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -559.071661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.071661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.228798 (E_RNA) where: Base-Base interactions energy: -417.518 where: short stacking energy: -160.634 Base-Backbone interact. energy: -0.006 local terms energy: -141.704622 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -494.484795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.484795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.004436 (E_RNA) where: Base-Base interactions energy: -363.941 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.275 local terms energy: -131.788213 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -37.596 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: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -460.654119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.654119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.663291 (E_RNA) where: Base-Base interactions energy: -336.942 where: short stacking energy: -126.916 Base-Backbone interact. energy: -0.165 local terms energy: -130.191258 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -462.201716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.201716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.293206 (E_RNA) where: Base-Base interactions energy: -336.303 where: short stacking energy: -134.295 Base-Backbone interact. energy: -0.552 local terms energy: -131.437843 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -610.996053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.996053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.141012 (E_RNA) where: Base-Base interactions energy: -445.559 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.001 local terms energy: -165.580980 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -590.853097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.853097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.165068 (E_RNA) where: Base-Base interactions energy: -440.944 where: short stacking energy: -168.749 Base-Backbone interact. energy: 0.009 local terms energy: -150.229945 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -586.179363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.179363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.643704 (E_RNA) where: Base-Base interactions energy: -444.955 where: short stacking energy: -174.538 Base-Backbone interact. energy: -0.006 local terms energy: -142.660925 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -590.569036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.569036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.825017 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.007 local terms energy: -161.848330 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -591.232420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.232420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.408670 (E_RNA) where: Base-Base interactions energy: -434.833 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.003 local terms energy: -156.572254 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -585.537450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.537450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.847538 (E_RNA) where: Base-Base interactions energy: -426.988 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.002 local terms energy: -158.857955 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -561.027988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.027988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.296602 (E_RNA) where: Base-Base interactions energy: -420.217 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.042 local terms energy: -141.037905 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -464.572870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.572870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.282052 (E_RNA) where: Base-Base interactions energy: -355.998 where: short stacking energy: -133.402 Base-Backbone interact. energy: -0.113 local terms energy: -115.425172 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -28.750 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -468.316907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.316907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.948426 (E_RNA) where: Base-Base interactions energy: -346.904 where: short stacking energy: -131.875 Base-Backbone interact. energy: 2.886 local terms energy: -129.930399 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 5.632 (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: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -464.133760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.133760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.632395 (E_RNA) where: Base-Base interactions energy: -328.673 where: short stacking energy: -127.726 Base-Backbone interact. energy: -0.328 local terms energy: -139.631663 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -607.013904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.013904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.271487 (E_RNA) where: Base-Base interactions energy: -442.353 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.003 local terms energy: -164.915555 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -48.710 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: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -595.467455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.467455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.752521 (E_RNA) where: Base-Base interactions energy: -442.897 where: short stacking energy: -172.269 Base-Backbone interact. energy: -0.123 local terms energy: -152.732525 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -595.160341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.160341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.565814 (E_RNA) where: Base-Base interactions energy: -435.109 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.334 local terms energy: -160.122974 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -48.651 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: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -584.271116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.271116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.413839 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.001 local terms energy: -153.751838 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -590.809603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.809603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.914162 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.006 local terms energy: -159.621076 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -587.098476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.098476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.318283 (E_RNA) where: Base-Base interactions energy: -432.556 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.012 local terms energy: -154.750678 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -569.318946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.318946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.902349 (E_RNA) where: Base-Base interactions energy: -419.898 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.001 local terms energy: -150.003663 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -46.844 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: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -479.342847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.342847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.662227 (E_RNA) where: Base-Base interactions energy: -356.473 where: short stacking energy: -145.428 Base-Backbone interact. energy: 1.246 local terms energy: -129.324516 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -480.383312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.383312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.261827 (E_RNA) where: Base-Base interactions energy: -357.240 where: short stacking energy: -125.349 Base-Backbone interact. energy: 3.578 local terms energy: -127.599553 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -37.581 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: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -468.587194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.587194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.780813 (E_RNA) where: Base-Base interactions energy: -355.623 where: short stacking energy: -129.378 Base-Backbone interact. energy: 0.116 local terms energy: -116.274155 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 3.194 (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: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -609.647629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.647629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.937429 (E_RNA) where: Base-Base interactions energy: -452.652 where: short stacking energy: -177.623 Base-Backbone interact. energy: -0.001 local terms energy: -157.284635 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -608.381334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.381334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.542949 (E_RNA) where: Base-Base interactions energy: -450.548 where: short stacking energy: -173.179 Base-Backbone interact. energy: -0.002 local terms energy: -157.993234 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -610.417814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.417814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.601873 (E_RNA) where: Base-Base interactions energy: -443.466 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.000 local terms energy: -167.136057 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -598.249402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.249402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.483068 (E_RNA) where: Base-Base interactions energy: -441.834 where: short stacking energy: -166.181 Base-Backbone interact. energy: 0.403 local terms energy: -157.051686 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -568.657213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.657213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.816983 (E_RNA) where: Base-Base interactions energy: -412.626 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.002 local terms energy: -156.189342 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -583.697086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.697086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.010824 (E_RNA) where: Base-Base interactions energy: -423.502 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.002 local terms energy: -160.507336 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -576.328805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.328805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.987621 (E_RNA) where: Base-Base interactions energy: -414.806 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.001 local terms energy: -162.180648 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -487.942058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.942058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.084880 (E_RNA) where: Base-Base interactions energy: -362.220 where: short stacking energy: -134.389 Base-Backbone interact. energy: -0.039 local terms energy: -129.826466 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -480.209741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.209741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.708208 (E_RNA) where: Base-Base interactions energy: -362.655 where: short stacking energy: -141.884 Base-Backbone interact. energy: 0.077 local terms energy: -120.510702 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -507.755324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.755324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.412497 (E_RNA) where: Base-Base interactions energy: -380.077 where: short stacking energy: -140.224 Base-Backbone interact. energy: -0.792 local terms energy: -127.543459 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -41.273 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: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -613.490623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.490623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.753130 (E_RNA) where: Base-Base interactions energy: -449.427 where: short stacking energy: -174.876 Base-Backbone interact. energy: -0.003 local terms energy: -164.323324 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.713 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: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -590.268187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.268187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.323547 (E_RNA) where: Base-Base interactions energy: -437.980 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.003 local terms energy: -152.340670 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -596.555374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.555374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.813620 (E_RNA) where: Base-Base interactions energy: -427.310 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.001 local terms energy: -169.503072 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -591.755038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.755038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.204418 (E_RNA) where: Base-Base interactions energy: -428.698 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.001 local terms energy: -163.505227 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -579.958986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.958986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.254640 (E_RNA) where: Base-Base interactions energy: -421.455 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.001 local terms energy: -158.798071 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -589.475564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.475564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.385345 (E_RNA) where: Base-Base interactions energy: -431.834 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.001 local terms energy: -158.550648 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -577.338640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.338640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.548849 (E_RNA) where: Base-Base interactions energy: -419.868 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.001 local terms energy: -157.679990 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -47.773 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: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -494.139267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.139267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.340435 (E_RNA) where: Base-Base interactions energy: -369.199 where: short stacking energy: -138.007 Base-Backbone interact. energy: 1.077 local terms energy: -128.218567 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -496.366845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.366845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.718417 (E_RNA) where: Base-Base interactions energy: -364.734 where: short stacking energy: -134.032 Base-Backbone interact. energy: 1.013 local terms energy: -134.997542 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -478.588377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.588377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.629976 (E_RNA) where: Base-Base interactions energy: -345.667 where: short stacking energy: -131.569 Base-Backbone interact. energy: 0.574 local terms energy: -136.678539 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -608.189585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.189585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.435011 (E_RNA) where: Base-Base interactions energy: -440.740 where: short stacking energy: -171.382 Base-Backbone interact. energy: -0.004 local terms energy: -167.690731 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -51.705 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: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -599.614561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.614561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.714494 (E_RNA) where: Base-Base interactions energy: -444.138 where: short stacking energy: -171.774 Base-Backbone interact. energy: -0.001 local terms energy: -155.576001 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -602.465858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.465858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.517956 (E_RNA) where: Base-Base interactions energy: -444.602 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.239 local terms energy: -158.154011 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -592.124039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.124039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.564415 (E_RNA) where: Base-Base interactions energy: -438.825 where: short stacking energy: -174.346 Base-Backbone interact. energy: -0.246 local terms energy: -153.493060 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -584.128121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.128121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.392020 (E_RNA) where: Base-Base interactions energy: -437.182 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.001 local terms energy: -147.209551 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -49.587 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: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -577.203045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.203045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.117234 (E_RNA) where: Base-Base interactions energy: -424.598 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.008 local terms energy: -154.638787 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -565.497694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.497694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.728791 (E_RNA) where: Base-Base interactions energy: -425.697 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.122 local terms energy: -139.909568 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -516.598581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.598581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.183757 (E_RNA) where: Base-Base interactions energy: -369.984 where: short stacking energy: -140.101 Base-Backbone interact. energy: -0.788 local terms energy: -146.411742 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -37.489 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: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -490.352549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.352549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.018571 (E_RNA) where: Base-Base interactions energy: -360.164 where: short stacking energy: -134.175 Base-Backbone interact. energy: 1.748 local terms energy: -134.602620 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -479.194043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.194043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.298470 (E_RNA) where: Base-Base interactions energy: -364.606 where: short stacking energy: -139.736 Base-Backbone interact. energy: -0.626 local terms energy: -121.066222 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -618.218670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.218670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.433434 (E_RNA) where: Base-Base interactions energy: -441.574 where: short stacking energy: -173.768 Base-Backbone interact. energy: -0.005 local terms energy: -176.854088 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -601.210051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.210051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.429823 (E_RNA) where: Base-Base interactions energy: -443.870 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.001 local terms energy: -157.559272 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -48.864 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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -590.495343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.495343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.216077 (E_RNA) where: Base-Base interactions energy: -422.325 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.211 local terms energy: -168.679906 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -585.122774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.122774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.559948 (E_RNA) where: Base-Base interactions energy: -431.833 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.003 local terms energy: -154.030617 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -592.820028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.820028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.933047 (E_RNA) where: Base-Base interactions energy: -435.573 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.001 local terms energy: -157.455017 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -575.607562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.607562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.930541 (E_RNA) where: Base-Base interactions energy: -428.290 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.198 local terms energy: -147.441988 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -48.280 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: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -562.587967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.587967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.913486 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.002 local terms energy: -144.451947 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -49.812 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: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -524.786934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.786934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.418938 (E_RNA) where: Base-Base interactions energy: -395.671 where: short stacking energy: -140.115 Base-Backbone interact. energy: 2.104 local terms energy: -131.852537 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -37.420 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: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -485.342286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.342286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.285179 (E_RNA) where: Base-Base interactions energy: -368.791 where: short stacking energy: -144.916 Base-Backbone interact. energy: -0.047 local terms energy: -122.477085 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -7.126 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -456.466434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.466434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.132436 (E_RNA) where: Base-Base interactions energy: -342.743 where: short stacking energy: -135.956 Base-Backbone interact. energy: 0.606 local terms energy: -117.995797 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -611.055937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.055937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.645932 (E_RNA) where: Base-Base interactions energy: -444.760 where: short stacking energy: -172.889 Base-Backbone interact. energy: -0.018 local terms energy: -166.867775 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -50.290 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: 251 Temperature: 0.950000 Total energy: -606.831101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.831101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.355630 (E_RNA) where: Base-Base interactions energy: -440.174 where: short stacking energy: -174.944 Base-Backbone interact. energy: -0.217 local terms energy: -166.964981 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -50.252 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: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -593.948700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.948700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.307988 (E_RNA) where: Base-Base interactions energy: -445.260 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.001 local terms energy: -149.047307 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -46.912 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: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -582.738095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.738095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.023185 (E_RNA) where: Base-Base interactions energy: -430.665 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.058 local terms energy: -152.300180 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -49.765 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: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -589.073708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.073708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.297152 (E_RNA) where: Base-Base interactions energy: -442.941 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.001 local terms energy: -146.355521 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -49.825 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: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -566.997035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.997035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.741378 (E_RNA) where: Base-Base interactions energy: -421.592 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.000 local terms energy: -146.148539 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -561.552261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.552261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.962267 (E_RNA) where: Base-Base interactions energy: -418.928 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.047 local terms energy: -142.986765 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -49.199 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: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -505.283848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.283848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.982568 (E_RNA) where: Base-Base interactions energy: -384.498 where: short stacking energy: -139.390 Base-Backbone interact. energy: 1.829 local terms energy: -123.313274 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -495.924595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.924595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.267701 (E_RNA) where: Base-Base interactions energy: -357.158 where: short stacking energy: -129.202 Base-Backbone interact. energy: -1.062 local terms energy: -140.047745 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -464.521591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.521591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.707266 (E_RNA) where: Base-Base interactions energy: -341.742 where: short stacking energy: -130.965 Base-Backbone interact. energy: -0.224 local terms energy: -124.741689 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -33.012 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: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -608.209304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.209304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.446337 (E_RNA) where: Base-Base interactions energy: -439.304 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.000 local terms energy: -169.142053 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.771 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -600.156249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.156249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.603986 (E_RNA) where: Base-Base interactions energy: -438.760 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.005 local terms energy: -162.364313 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -591.697247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.697247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.911509 (E_RNA) where: Base-Base interactions energy: -438.285 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.002 local terms energy: -153.625243 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -48.991 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: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -583.413040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.413040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.625521 (E_RNA) where: Base-Base interactions energy: -420.166 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.241 local terms energy: -163.218574 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -49.101 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: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -602.901355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.901355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.008158 (E_RNA) where: Base-Base interactions energy: -440.226 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.001 local terms energy: -162.781022 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -570.249260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.249260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.357622 (E_RNA) where: Base-Base interactions energy: -423.094 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.001 local terms energy: -147.263368 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -47.360 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: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -510.707407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.707407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.692126 (E_RNA) where: Base-Base interactions energy: -365.930 where: short stacking energy: -137.137 Base-Backbone interact. energy: 0.738 local terms energy: -147.500699 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -552.660087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.660087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.340747 (E_RNA) where: Base-Base interactions energy: -416.504 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.039 local terms energy: -136.797953 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -49.216 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: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -500.634518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.634518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.455610 (E_RNA) where: Base-Base interactions energy: -371.692 where: short stacking energy: -138.091 Base-Backbone interact. energy: 1.461 local terms energy: -132.224957 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -487.099298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.099298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.864057 (E_RNA) where: Base-Base interactions energy: -367.850 where: short stacking energy: -139.560 Base-Backbone interact. energy: 3.660 local terms energy: -124.673756 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -612.287503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.287503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.642090 (E_RNA) where: Base-Base interactions energy: -448.431 where: short stacking energy: -179.019 Base-Backbone interact. energy: -0.000 local terms energy: -164.210153 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -600.056413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.056413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.208516 (E_RNA) where: Base-Base interactions energy: -444.114 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.167 local terms energy: -155.926635 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -50.930 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: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -595.632557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.632557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.937498 (E_RNA) where: Base-Base interactions energy: -427.438 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.003 local terms energy: -168.512688 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -589.389904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.389904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.834979 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.001 local terms energy: -160.503186 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -583.373583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.373583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.551734 (E_RNA) where: Base-Base interactions energy: -430.097 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.016 local terms energy: -153.439273 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -48.790 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: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -576.136391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.136391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.321256 (E_RNA) where: Base-Base interactions energy: -429.137 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.000 local terms energy: -147.248717 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -500.479056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.479056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.417316 (E_RNA) where: Base-Base interactions energy: -378.613 where: short stacking energy: -145.878 Base-Backbone interact. energy: 0.582 local terms energy: -125.386570 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -562.465445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.465445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.033266 (E_RNA) where: Base-Base interactions energy: -420.325 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.056 local terms energy: -142.652287 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -515.468991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.468991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.862573 (E_RNA) where: Base-Base interactions energy: -385.258 where: short stacking energy: -140.635 Base-Backbone interact. energy: 3.318 local terms energy: -133.921915 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -41.628 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: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -465.578175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.578175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.836543 (E_RNA) where: Base-Base interactions energy: -360.803 where: short stacking energy: -133.931 Base-Backbone interact. energy: 1.119 local terms energy: -108.152561 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -11.094 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -607.973438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.973438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.318072 (E_RNA) where: Base-Base interactions energy: -442.653 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.001 local terms energy: -165.664265 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -598.845908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.845908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.023458 (E_RNA) where: Base-Base interactions energy: -438.528 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.001 local terms energy: -160.494260 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -596.179689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.179689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.396939 (E_RNA) where: Base-Base interactions energy: -437.125 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.001 local terms energy: -159.270659 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -47.314 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: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -598.364133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.364133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.720930 (E_RNA) where: Base-Base interactions energy: -439.231 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.214 local terms energy: -159.275991 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -583.144841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.144841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.661507 (E_RNA) where: Base-Base interactions energy: -433.380 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.001 local terms energy: -150.280804 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -581.553700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.553700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.886450 (E_RNA) where: Base-Base interactions energy: -427.362 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.041 local terms energy: -154.482978 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -566.274170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.274170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.606702 (E_RNA) where: Base-Base interactions energy: -425.364 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.012 local terms energy: -141.230972 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -503.691415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.691415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.610490 (E_RNA) where: Base-Base interactions energy: -382.600 where: short stacking energy: -140.550 Base-Backbone interact. energy: -0.030 local terms energy: -122.980396 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -485.913994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.913994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.692732 (E_RNA) where: Base-Base interactions energy: -363.581 where: short stacking energy: -133.847 Base-Backbone interact. energy: 0.604 local terms energy: -125.715516 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -38.323 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: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -508.764080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.764080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.624592 (E_RNA) where: Base-Base interactions energy: -389.350 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.072 local terms energy: -120.202703 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -607.622779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.622779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.659828 (E_RNA) where: Base-Base interactions energy: -446.493 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.074 local terms energy: -161.092273 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -50.016 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: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -602.756339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.756339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.818209 (E_RNA) where: Base-Base interactions energy: -441.033 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.002 local terms energy: -161.783645 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -48.563 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: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -601.052081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.052081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.093100 (E_RNA) where: Base-Base interactions energy: -436.701 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.001 local terms energy: -164.391845 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -50.233 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: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -594.736863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.736863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.948233 (E_RNA) where: Base-Base interactions energy: -446.815 where: short stacking energy: -173.674 Base-Backbone interact. energy: -0.004 local terms energy: -148.129088 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -580.984724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.984724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.345180 (E_RNA) where: Base-Base interactions energy: -428.232 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.027 local terms energy: -153.085935 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -572.821828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.821828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.899923 (E_RNA) where: Base-Base interactions energy: -418.745 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.001 local terms energy: -154.154354 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -45.079 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: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -556.794631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.794631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.950852 (E_RNA) where: Base-Base interactions energy: -408.289 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.012 local terms energy: -148.649860 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -47.836 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: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -499.547292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.547292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.961732 (E_RNA) where: Base-Base interactions energy: -383.947 where: short stacking energy: -142.852 Base-Backbone interact. energy: -0.155 local terms energy: -117.112626 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -476.083357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.083357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.974677 (E_RNA) where: Base-Base interactions energy: -365.046 where: short stacking energy: -127.825 Base-Backbone interact. energy: 2.161 local terms energy: -114.089236 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -35.993 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: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -506.098488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.098488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.554418 (E_RNA) where: Base-Base interactions energy: -371.232 where: short stacking energy: -136.938 Base-Backbone interact. energy: 2.146 local terms energy: -137.467823 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -39.144 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: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -612.258598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.258598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.325005 (E_RNA) where: Base-Base interactions energy: -446.353 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.000 local terms energy: -165.971801 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -51.373 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: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -605.222292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.222292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.552377 (E_RNA) where: Base-Base interactions energy: -440.964 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.000 local terms energy: -164.588373 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -598.424441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.424441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.611214 (E_RNA) where: Base-Base interactions energy: -441.991 where: short stacking energy: -175.926 Base-Backbone interact. energy: -0.280 local terms energy: -156.340865 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -593.585350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.585350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.953892 (E_RNA) where: Base-Base interactions energy: -439.806 where: short stacking energy: -171.922 Base-Backbone interact. energy: -0.061 local terms energy: -154.086531 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -579.805088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.805088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.217805 (E_RNA) where: Base-Base interactions energy: -423.784 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.003 local terms energy: -156.431298 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -575.918944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.918944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.174962 (E_RNA) where: Base-Base interactions energy: -433.006 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.000 local terms energy: -143.168884 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -583.314060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.314060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.537481 (E_RNA) where: Base-Base interactions energy: -437.875 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.010 local terms energy: -145.652315 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -502.665955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.665955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.585807 (E_RNA) where: Base-Base interactions energy: -370.553 where: short stacking energy: -142.959 Base-Backbone interact. energy: 1.395 local terms energy: -135.426922 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -493.096853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.096853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.741298 (E_RNA) where: Base-Base interactions energy: -376.503 where: short stacking energy: -138.843 Base-Backbone interact. energy: -0.657 local terms energy: -117.580851 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -482.976778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.976778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.174642 (E_RNA) where: Base-Base interactions energy: -364.485 where: short stacking energy: -137.430 Base-Backbone interact. energy: -0.663 local terms energy: -120.026747 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -609.858110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.858110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.980974 (E_RNA) where: Base-Base interactions energy: -445.972 where: short stacking energy: -170.940 Base-Backbone interact. energy: -0.002 local terms energy: -164.006747 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -50.302 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: 257 Temperature: 0.950000 Total energy: -610.768992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.768992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.875194 (E_RNA) where: Base-Base interactions energy: -453.393 where: short stacking energy: -178.782 Base-Backbone interact. energy: -0.003 local terms energy: -157.479324 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -593.727026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.727026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.936473 (E_RNA) where: Base-Base interactions energy: -438.255 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.281 local terms energy: -155.400443 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -49.352 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -588.491313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.491313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.097601 (E_RNA) where: Base-Base interactions energy: -428.707 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.001 local terms energy: -161.166692 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -589.643793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.643793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.867436 (E_RNA) where: Base-Base interactions energy: -430.220 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.001 local terms energy: -159.646955 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -50.834 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: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -576.261049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.261049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.755473 (E_RNA) where: Base-Base interactions energy: -432.056 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.001 local terms energy: -144.698726 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -568.006374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.006374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.494732 (E_RNA) where: Base-Base interactions energy: -423.070 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.003 local terms energy: -145.421844 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -47.194 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: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -514.950457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.950457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.784291 (E_RNA) where: Base-Base interactions energy: -394.595 where: short stacking energy: -143.012 Base-Backbone interact. energy: -0.568 local terms energy: -120.621423 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -500.064841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.064841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.548248 (E_RNA) where: Base-Base interactions energy: -377.923 where: short stacking energy: -129.195 Base-Backbone interact. energy: -0.111 local terms energy: -125.514511 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -478.171828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.171828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.240810 (E_RNA) where: Base-Base interactions energy: -365.965 where: short stacking energy: -130.129 Base-Backbone interact. energy: -0.014 local terms energy: -113.261257 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -35.278 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: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -606.007535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.007535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.067189 (E_RNA) where: Base-Base interactions energy: -443.072 where: short stacking energy: -173.305 Base-Backbone interact. energy: -0.002 local terms energy: -162.993829 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -600.202178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.202178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.332792 (E_RNA) where: Base-Base interactions energy: -443.085 where: short stacking energy: -168.393 Base-Backbone interact. energy: -0.001 local terms energy: -157.246785 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -596.171137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.171137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.480990 (E_RNA) where: Base-Base interactions energy: -439.449 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.001 local terms energy: -159.354929 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -588.398896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.398896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.829176 (E_RNA) where: Base-Base interactions energy: -433.921 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.002 local terms energy: -154.906033 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -51.912 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: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -588.870230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.870230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.075439 (E_RNA) where: Base-Base interactions energy: -429.667 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.041 local terms energy: -159.367330 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -48.042 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: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -582.370954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.370954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.728195 (E_RNA) where: Base-Base interactions energy: -426.186 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.003 local terms energy: -156.539250 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -564.621696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.621696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.778066 (E_RNA) where: Base-Base interactions energy: -416.314 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.041 local terms energy: -148.422979 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -48.632 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: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -511.136703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.136703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.660652 (E_RNA) where: Base-Base interactions energy: -372.508 where: short stacking energy: -136.417 Base-Backbone interact. energy: -0.148 local terms energy: -139.096174 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -490.153786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.153786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.722007 (E_RNA) where: Base-Base interactions energy: -375.702 where: short stacking energy: -141.352 Base-Backbone interact. energy: 0.329 local terms energy: -116.349310 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 1.568 (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: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -483.640402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.640402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.848059 (E_RNA) where: Base-Base interactions energy: -358.940 where: short stacking energy: -135.780 Base-Backbone interact. energy: 0.556 local terms energy: -127.464480 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -608.005414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.005414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.375725 (E_RNA) where: Base-Base interactions energy: -441.740 where: short stacking energy: -174.526 Base-Backbone interact. energy: -0.005 local terms energy: -166.630788 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -50.467 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: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -599.505294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.505294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.607985 (E_RNA) where: Base-Base interactions energy: -441.873 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.002 local terms energy: -158.930868 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -591.468364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.468364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.615417 (E_RNA) where: Base-Base interactions energy: -431.781 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.253 local terms energy: -159.581292 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -49.860 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: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -599.892612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.892612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.097687 (E_RNA) where: Base-Base interactions energy: -445.070 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.000 local terms energy: -155.027422 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -589.822011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.822011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.534282 (E_RNA) where: Base-Base interactions energy: -435.336 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.576 local terms energy: -154.621848 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -574.207519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.207519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.346546 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.518 local terms energy: -149.496543 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -559.607117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.607117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.953393 (E_RNA) where: Base-Base interactions energy: -417.793 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.007 local terms energy: -142.153397 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -50.249 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: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -501.677589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.677589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.685323 (E_RNA) where: Base-Base interactions energy: -382.805 where: short stacking energy: -141.233 Base-Backbone interact. energy: 0.719 local terms energy: -120.599677 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -498.663782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.663782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.131184 (E_RNA) where: Base-Base interactions energy: -373.111 where: short stacking energy: -133.852 Base-Backbone interact. energy: 2.446 local terms energy: -128.466046 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -38.233 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: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -495.170982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.170982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.393536 (E_RNA) where: Base-Base interactions energy: -367.667 where: short stacking energy: -143.776 Base-Backbone interact. energy: -0.173 local terms energy: -132.140328 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -605.987063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.987063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.100265 (E_RNA) where: Base-Base interactions energy: -441.234 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.002 local terms energy: -166.620768 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.113 (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: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -600.825266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.825266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.953608 (E_RNA) where: Base-Base interactions energy: -436.875 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.405 local terms energy: -163.673645 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -50.316 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: 260 Temperature: 1.000000 Total energy: -597.011488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.011488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.113502 (E_RNA) where: Base-Base interactions energy: -441.648 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.002 local terms energy: -155.463802 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -600.389425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.389425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.453376 (E_RNA) where: Base-Base interactions energy: -439.581 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.161 local terms energy: -160.711773 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -50.509 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -601.491261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.491261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.608009 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.076 local terms energy: -159.092420 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -565.138474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.138474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.674753 (E_RNA) where: Base-Base interactions energy: -419.366 where: short stacking energy: -164.818 Base-Backbone interact. energy: -0.251 local terms energy: -146.057510 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -574.694909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.694909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.822259 (E_RNA) where: Base-Base interactions energy: -428.513 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.002 local terms energy: -146.308212 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -503.779758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.779758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.513246 (E_RNA) where: Base-Base interactions energy: -380.243 where: short stacking energy: -139.252 Base-Backbone interact. energy: 2.120 local terms energy: -126.390781 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -510.639221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.639221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.894310 (E_RNA) where: Base-Base interactions energy: -396.022 where: short stacking energy: -148.063 Base-Backbone interact. energy: 2.502 local terms energy: -117.374684 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -35.568 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: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -476.167636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.167636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.625566 (E_RNA) where: Base-Base interactions energy: -353.403 where: short stacking energy: -131.828 Base-Backbone interact. energy: 0.417 local terms energy: -126.040946 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -603.663214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.663214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.738855 (E_RNA) where: Base-Base interactions energy: -442.018 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.003 local terms energy: -161.718283 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -605.361046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.361046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.750419 (E_RNA) where: Base-Base interactions energy: -439.402 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.002 local terms energy: -166.346718 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -591.134748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.134748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.402546 (E_RNA) where: Base-Base interactions energy: -431.040 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.001 local terms energy: -160.361805 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -598.343395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.343395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.475185 (E_RNA) where: Base-Base interactions energy: -440.944 where: short stacking energy: -173.570 Base-Backbone interact. energy: -0.043 local terms energy: -157.488149 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.518 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: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -593.468242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.468242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.722615 (E_RNA) where: Base-Base interactions energy: -432.268 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.043 local terms energy: -161.412075 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -563.361949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.361949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.975047 (E_RNA) where: Base-Base interactions energy: -421.488 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.001 local terms energy: -142.486555 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -560.882466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.882466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.264129 (E_RNA) where: Base-Base interactions energy: -417.369 where: short stacking energy: -158.935 Base-Backbone interact. energy: 0.141 local terms energy: -144.035805 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -507.704123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.704123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.206884 (E_RNA) where: Base-Base interactions energy: -394.527 where: short stacking energy: -145.977 Base-Backbone interact. energy: 2.366 local terms energy: -116.045818 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -11.214 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -39.312 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: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -484.533682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.533682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.870491 (E_RNA) where: Base-Base interactions energy: -356.497 where: short stacking energy: -126.040 Base-Backbone interact. energy: 2.711 local terms energy: -134.157781 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -484.185442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.185442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.466724 (E_RNA) where: Base-Base interactions energy: -361.234 where: short stacking energy: -134.317 Base-Backbone interact. energy: 3.200 local terms energy: -127.432375 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -605.671443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.671443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.804602 (E_RNA) where: Base-Base interactions energy: -437.540 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.000 local terms energy: -169.935825 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -600.130313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.130313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.272864 (E_RNA) where: Base-Base interactions energy: -445.596 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.007 local terms energy: -155.678821 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -586.429921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.429921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.656834 (E_RNA) where: Base-Base interactions energy: -429.982 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.001 local terms energy: -156.674186 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -48.805 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: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -595.199644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.199644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.246502 (E_RNA) where: Base-Base interactions energy: -444.840 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.156 local terms energy: -150.250416 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -50.035 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: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -582.189778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.189778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.404788 (E_RNA) where: Base-Base interactions energy: -421.214 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.012 local terms energy: -161.179458 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -561.298051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.298051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.444181 (E_RNA) where: Base-Base interactions energy: -424.962 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.244 local terms energy: -136.238092 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -525.009881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.009881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.728687 (E_RNA) where: Base-Base interactions energy: -398.004 where: short stacking energy: -144.780 Base-Backbone interact. energy: -0.857 local terms energy: -126.866836 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -558.579393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.579393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.144265 (E_RNA) where: Base-Base interactions energy: -407.770 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.015 local terms energy: -151.359026 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -48.410 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: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -516.846295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.846295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.347719 (E_RNA) where: Base-Base interactions energy: -379.288 where: short stacking energy: -135.528 Base-Backbone interact. energy: 0.891 local terms energy: -138.951382 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -481.117387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.117387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.580123 (E_RNA) where: Base-Base interactions energy: -362.537 where: short stacking energy: -137.822 Base-Backbone interact. energy: 3.011 local terms energy: -123.126240 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -605.630300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.630300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.682655 (E_RNA) where: Base-Base interactions energy: -441.294 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.293 local terms energy: -164.095198 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -601.580614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.580614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.736722 (E_RNA) where: Base-Base interactions energy: -443.942 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.001 local terms energy: -157.793283 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -47.900 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: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -596.192079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.192079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.470950 (E_RNA) where: Base-Base interactions energy: -437.503 where: short stacking energy: -170.069 Base-Backbone interact. energy: -0.001 local terms energy: -159.814086 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -586.233797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.233797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.432736 (E_RNA) where: Base-Base interactions energy: -434.441 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.043 local terms energy: -151.948660 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -575.406977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.406977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.764566 (E_RNA) where: Base-Base interactions energy: -425.762 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.001 local terms energy: -150.001006 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -47.597 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: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -563.279445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.279445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.382062 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -152.845 Base-Backbone interact. energy: 0.687 local terms energy: -148.443033 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -522.688789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.688789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.222750 (E_RNA) where: Base-Base interactions energy: -387.507 where: short stacking energy: -139.896 Base-Backbone interact. energy: -1.619 local terms energy: -134.097451 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -561.677785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.677785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.226040 (E_RNA) where: Base-Base interactions energy: -419.035 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.002 local terms energy: -143.189342 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -20.764 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: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -505.759630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.759630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.450053 (E_RNA) where: Base-Base interactions energy: -375.392 where: short stacking energy: -138.435 Base-Backbone interact. energy: -0.860 local terms energy: -131.198456 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -488.251972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.251972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.705257 (E_RNA) where: Base-Base interactions energy: -371.101 where: short stacking energy: -139.414 Base-Backbone interact. energy: 2.659 local terms energy: -121.655298 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -605.907348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.907348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.117692 (E_RNA) where: Base-Base interactions energy: -440.858 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.528 local terms energy: -164.731400 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -50.602 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: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -598.956626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.956626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.243336 (E_RNA) where: Base-Base interactions energy: -447.930 where: short stacking energy: -170.769 Base-Backbone interact. energy: -0.000 local terms energy: -151.312858 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -50.826 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: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -595.409281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.409281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.482565 (E_RNA) where: Base-Base interactions energy: -436.119 where: short stacking energy: -167.886 Base-Backbone interact. energy: -0.002 local terms energy: -159.361372 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -49.518 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: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -592.792424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.792424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.315449 (E_RNA) where: Base-Base interactions energy: -437.796 where: short stacking energy: -174.394 Base-Backbone interact. energy: -0.238 local terms energy: -155.281369 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -49.863 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: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -573.933578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.933578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.061860 (E_RNA) where: Base-Base interactions energy: -435.891 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.003 local terms energy: -138.167305 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -45.126 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: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -582.761906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.761906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.836165 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -169.925 Base-Backbone interact. energy: -0.003 local terms energy: -155.632638 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -51.212 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: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -560.187391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.187391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.400102 (E_RNA) where: Base-Base interactions energy: -413.555 where: short stacking energy: -153.549 Base-Backbone interact. energy: -0.000 local terms energy: -146.845124 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -50.066 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: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -505.819320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.819320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.687163 (E_RNA) where: Base-Base interactions energy: -382.350 where: short stacking energy: -138.572 Base-Backbone interact. energy: -0.815 local terms energy: -123.522045 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -491.835905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.835905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.302377 (E_RNA) where: Base-Base interactions energy: -367.325 where: short stacking energy: -126.933 Base-Backbone interact. energy: 3.269 local terms energy: -130.246138 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -477.727178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.727178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.960145 (E_RNA) where: Base-Base interactions energy: -373.975 where: short stacking energy: -139.457 Base-Backbone interact. energy: 1.494 local terms energy: -117.893172 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -10.400 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -610.594043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.594043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.671420 (E_RNA) where: Base-Base interactions energy: -448.463 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.001 local terms energy: -162.207562 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -606.730978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.730978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.836970 (E_RNA) where: Base-Base interactions energy: -440.745 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.012 local terms energy: -166.079905 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -590.067261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.067261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.231870 (E_RNA) where: Base-Base interactions energy: -432.830 where: short stacking energy: -175.390 Base-Backbone interact. energy: -0.003 local terms energy: -157.399657 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -586.122999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.122999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.683259 (E_RNA) where: Base-Base interactions energy: -431.993 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.001 local terms energy: -154.689601 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -573.903756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.903756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.341023 (E_RNA) where: Base-Base interactions energy: -423.776 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.333 local terms energy: -150.231974 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -577.799870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.799870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.911530 (E_RNA) where: Base-Base interactions energy: -429.171 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.071 local terms energy: -148.670158 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -568.434500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.434500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.910537 (E_RNA) where: Base-Base interactions energy: -425.955 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.002 local terms energy: -142.953504 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -48.275 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: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -481.695369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.695369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.005680 (E_RNA) where: Base-Base interactions energy: -358.621 where: short stacking energy: -131.186 Base-Backbone interact. energy: 2.732 local terms energy: -128.117175 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -488.056709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.056709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.887762 (E_RNA) where: Base-Base interactions energy: -367.399 where: short stacking energy: -131.044 Base-Backbone interact. energy: 1.044 local terms energy: -125.532599 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -481.036110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.036110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.473792 (E_RNA) where: Base-Base interactions energy: -373.281 where: short stacking energy: -139.227 Base-Backbone interact. energy: -0.910 local terms energy: -115.264777 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.982 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -608.100190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.100190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.487374 (E_RNA) where: Base-Base interactions energy: -449.746 where: short stacking energy: -179.032 Base-Backbone interact. energy: -0.042 local terms energy: -158.699510 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -605.762656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.762656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.063326 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.000 local terms energy: -170.863619 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -587.570455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.570455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.705925 (E_RNA) where: Base-Base interactions energy: -436.009 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.045 local terms energy: -151.651817 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -50.266 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: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -589.112682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.112682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.415058 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.575 local terms energy: -153.000821 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -47.780 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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -587.038569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.038569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.198300 (E_RNA) where: Base-Base interactions energy: -432.972 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.002 local terms energy: -154.967665 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -573.743450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.743450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.907183 (E_RNA) where: Base-Base interactions energy: -425.327 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.280 local terms energy: -148.300444 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -576.519972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.519972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.776841 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.171 local terms energy: -140.753963 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -497.703745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.703745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.202652 (E_RNA) where: Base-Base interactions energy: -378.515 where: short stacking energy: -135.548 Base-Backbone interact. energy: -0.872 local terms energy: -118.815543 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -489.192753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.192753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.194034 (E_RNA) where: Base-Base interactions energy: -368.274 where: short stacking energy: -130.312 Base-Backbone interact. energy: -0.598 local terms energy: -123.047737 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -466.475290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.475290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.997692 (E_RNA) where: Base-Base interactions energy: -350.049 where: short stacking energy: -135.383 Base-Backbone interact. energy: 0.253 local terms energy: -119.202644 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. 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: -605.904812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.904812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.981422 (E_RNA) where: Base-Base interactions energy: -442.102 where: short stacking energy: -170.175 Base-Backbone interact. energy: -0.000 local terms energy: -163.878762 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -598.835532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.835532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.011051 (E_RNA) where: Base-Base interactions energy: -447.249 where: short stacking energy: -172.378 Base-Backbone interact. energy: -0.002 local terms energy: -151.760919 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -48.266 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: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -614.926558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.926558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.062451 (E_RNA) where: Base-Base interactions energy: -447.833 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.238 local terms energy: -166.990491 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -589.287011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.287011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.487657 (E_RNA) where: Base-Base interactions energy: -430.251 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.001 local terms energy: -159.235688 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -586.044315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.044315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.337666 (E_RNA) where: Base-Base interactions energy: -432.834 where: short stacking energy: -171.764 Base-Backbone interact. energy: -0.001 local terms energy: -153.503104 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -49.549 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: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -579.092409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.092409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.390089 (E_RNA) where: Base-Base interactions energy: -424.174 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.001 local terms energy: -155.215417 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -50.020 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: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -574.807336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.807336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.119719 (E_RNA) where: Base-Base interactions energy: -429.703 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.130 local terms energy: -145.286491 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -506.688296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.688296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.677432 (E_RNA) where: Base-Base interactions energy: -370.182 where: short stacking energy: -132.161 Base-Backbone interact. energy: 3.544 local terms energy: -145.232007 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -503.679582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.679582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.340104 (E_RNA) where: Base-Base interactions energy: -373.103 where: short stacking energy: -136.820 Base-Backbone interact. energy: 0.222 local terms energy: -134.505970 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -481.619226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.619226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.872804 (E_RNA) where: Base-Base interactions energy: -347.264 where: short stacking energy: -125.948 Base-Backbone interact. energy: -0.311 local terms energy: -136.592295 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -611.886698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.886698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.010085 (E_RNA) where: Base-Base interactions energy: -445.637 where: short stacking energy: -173.749 Base-Backbone interact. energy: -0.000 local terms energy: -166.372470 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -49.507 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: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -596.131202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.131202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.292855 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.001 local terms energy: -157.706892 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -601.793193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.793193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.049172 (E_RNA) where: Base-Base interactions energy: -440.605 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.005 local terms energy: -161.439044 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -598.642996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.642996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.658808 (E_RNA) where: Base-Base interactions energy: -444.970 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.001 local terms energy: -153.687857 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -51.208 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: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -583.228431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.228431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.675074 (E_RNA) where: Base-Base interactions energy: -431.697 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.005 local terms energy: -151.973801 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -49.214 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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -578.120631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.120631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.592716 (E_RNA) where: Base-Base interactions energy: -423.654 where: short stacking energy: -163.008 Base-Backbone interact. energy: 0.004 local terms energy: -154.942093 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -578.890676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.890676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.942569 (E_RNA) where: Base-Base interactions energy: -417.678 where: short stacking energy: -158.985 Base-Backbone interact. energy: -0.004 local terms energy: -161.260513 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -49.972 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: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -516.651657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.651657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.099034 (E_RNA) where: Base-Base interactions energy: -382.798 where: short stacking energy: -136.898 Base-Backbone interact. energy: -0.639 local terms energy: -134.923988 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -489.705407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.705407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.674335 (E_RNA) where: Base-Base interactions energy: -360.121 where: short stacking energy: -140.878 Base-Backbone interact. energy: 0.141 local terms energy: -131.694197 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -36.796 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: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -479.198279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.198279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.747658 (E_RNA) where: Base-Base interactions energy: -370.991 where: short stacking energy: -130.123 Base-Backbone interact. energy: 0.865 local terms energy: -109.704348 where: bonds (distance) C4'-P energy: -8.657 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -613.398496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.398496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.594539 (E_RNA) where: Base-Base interactions energy: -447.760 where: short stacking energy: -176.610 Base-Backbone interact. energy: -0.001 local terms energy: -165.834202 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -605.801256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.801256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.232850 (E_RNA) where: Base-Base interactions energy: -446.687 where: short stacking energy: -173.595 Base-Backbone interact. energy: -0.156 local terms energy: -159.389726 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -590.565215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.565215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.659967 (E_RNA) where: Base-Base interactions energy: -432.964 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.570 local terms energy: -157.125210 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.425 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: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -593.191696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.191696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.240416 (E_RNA) where: Base-Base interactions energy: -435.256 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.000 local terms energy: -157.983831 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -580.469365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.469365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.713723 (E_RNA) where: Base-Base interactions energy: -441.588 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.006 local terms energy: -139.119490 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -47.545 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: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -587.004123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.004123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.199071 (E_RNA) where: Base-Base interactions energy: -434.907 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.001 local terms energy: -152.440069 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -573.089516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.089516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.875761 (E_RNA) where: Base-Base interactions energy: -428.912 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.006 local terms energy: -144.957576 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -521.346002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.346002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.397381 (E_RNA) where: Base-Base interactions energy: -383.226 where: short stacking energy: -144.070 Base-Backbone interact. energy: 0.890 local terms energy: -140.506471 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -491.318137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.318137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.133432 (E_RNA) where: Base-Base interactions energy: -365.051 where: short stacking energy: -136.307 Base-Backbone interact. energy: -1.341 local terms energy: -129.719238 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -477.780028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.780028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.787396 (E_RNA) where: Base-Base interactions energy: -351.638 where: short stacking energy: -131.851 Base-Backbone interact. energy: -0.285 local terms energy: -128.772588 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -607.409385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.409385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.878263 (E_RNA) where: Base-Base interactions energy: -439.563 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.042 local terms energy: -168.273244 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -51.257 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: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -603.672294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.672294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.792636 (E_RNA) where: Base-Base interactions energy: -439.672 where: short stacking energy: -170.269 Base-Backbone interact. energy: -0.156 local terms energy: -163.964312 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -596.975578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.975578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.194351 (E_RNA) where: Base-Base interactions energy: -439.249 where: short stacking energy: -170.444 Base-Backbone interact. energy: -0.004 local terms energy: -158.400182 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -582.410697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.410697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.814077 (E_RNA) where: Base-Base interactions energy: -433.076 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.006 local terms energy: -149.731871 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -576.957211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.957211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.411800 (E_RNA) where: Base-Base interactions energy: -417.789 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.240 local terms energy: -159.383450 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -49.919 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: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -583.513112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.513112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853010 (E_RNA) where: Base-Base interactions energy: -429.536 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.088 local terms energy: -154.229045 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -47.787 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: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -556.659683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.659683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.986747 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.001 local terms energy: -138.194340 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -532.279256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.279256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.391383 (E_RNA) where: Base-Base interactions energy: -395.409 where: short stacking energy: -145.326 Base-Backbone interact. energy: -0.914 local terms energy: -136.273853 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -496.791413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.791413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.144113 (E_RNA) where: Base-Base interactions energy: -386.536 where: short stacking energy: -143.199 Base-Backbone interact. energy: 3.363 local terms energy: -114.971915 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -489.187536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.187536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.872925 (E_RNA) where: Base-Base interactions energy: -368.508 where: short stacking energy: -132.299 Base-Backbone interact. energy: -0.139 local terms energy: -124.698830 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -606.409554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.409554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.872685 (E_RNA) where: Base-Base interactions energy: -443.969 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.000 local terms energy: -162.903537 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -49.137 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: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -595.024604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.024604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.437377 (E_RNA) where: Base-Base interactions energy: -443.558 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.000 local terms energy: -151.878446 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -583.214748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.214748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.220718 (E_RNA) where: Base-Base interactions energy: -433.823 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.128 local terms energy: -149.269902 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -595.032950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.032950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.395198 (E_RNA) where: Base-Base interactions energy: -435.676 where: short stacking energy: -172.152 Base-Backbone interact. energy: 0.181 local terms energy: -159.900171 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -51.756 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: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -586.403370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.403370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.587279 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.042 local terms energy: -152.437873 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -51.351 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: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -574.768342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.768342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.985758 (E_RNA) where: Base-Base interactions energy: -431.672 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.002 local terms energy: -143.311668 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -46.165 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: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -580.565248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.565248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.780337 (E_RNA) where: Base-Base interactions energy: -424.641 where: short stacking energy: -167.906 Base-Backbone interact. energy: 3.964 local terms energy: -161.102931 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -534.474959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.474959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.886076 (E_RNA) where: Base-Base interactions energy: -388.608 where: short stacking energy: -145.341 Base-Backbone interact. energy: 0.553 local terms energy: -146.987567 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -511.645680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.645680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.509336 (E_RNA) where: Base-Base interactions energy: -382.012 where: short stacking energy: -136.610 Base-Backbone interact. energy: 7.855 local terms energy: -138.352498 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -507.345027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.345027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.970604 (E_RNA) where: Base-Base interactions energy: -386.908 where: short stacking energy: -138.056 Base-Backbone interact. energy: -0.148 local terms energy: -125.952777 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -608.352983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.352983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.429506 (E_RNA) where: Base-Base interactions energy: -449.761 where: short stacking energy: -176.393 Base-Backbone interact. energy: -0.013 local terms energy: -158.655879 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -599.602818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.602818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.730346 (E_RNA) where: Base-Base interactions energy: -443.668 where: short stacking energy: -173.802 Base-Backbone interact. energy: -0.001 local terms energy: -156.062008 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.266 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: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -597.033733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.033733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.170259 (E_RNA) where: Base-Base interactions energy: -437.476 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.005 local terms energy: -159.689106 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -594.071002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.071002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.154086 (E_RNA) where: Base-Base interactions energy: -445.272 where: short stacking energy: -169.924 Base-Backbone interact. energy: -0.005 local terms energy: -148.877396 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -48.231 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: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -596.579325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.579325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.696508 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.000 local terms energy: -162.704761 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -585.113373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.113373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.285612 (E_RNA) where: Base-Base interactions energy: -432.909 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.002 local terms energy: -152.374447 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -570.260391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.260391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.825437 (E_RNA) where: Base-Base interactions energy: -421.236 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.011 local terms energy: -149.578474 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -50.660 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: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -522.517307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.517307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.864691 (E_RNA) where: Base-Base interactions energy: -386.616 where: short stacking energy: -143.112 Base-Backbone interact. energy: -0.149 local terms energy: -136.215859 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -503.435568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.435568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.617814 (E_RNA) where: Base-Base interactions energy: -383.124 where: short stacking energy: -139.169 Base-Backbone interact. energy: 4.408 local terms energy: -127.901077 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -36.121 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: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -506.879391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.879391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.407044 (E_RNA) where: Base-Base interactions energy: -381.891 where: short stacking energy: -145.350 Base-Backbone interact. energy: 0.288 local terms energy: -126.059149 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -612.110328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.110328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.572381 (E_RNA) where: Base-Base interactions energy: -451.714 where: short stacking energy: -174.992 Base-Backbone interact. energy: -0.042 local terms energy: -160.816725 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -51.534 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: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -599.933662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.933662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.158282 (E_RNA) where: Base-Base interactions energy: -440.027 where: short stacking energy: -173.213 Base-Backbone interact. energy: -0.002 local terms energy: -160.129107 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -51.896 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: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -592.516953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.516953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.118893 (E_RNA) where: Base-Base interactions energy: -434.478 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.005 local terms energy: -158.635952 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -51.080 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: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -600.146782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.146782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.351274 (E_RNA) where: Base-Base interactions energy: -446.195 where: short stacking energy: -176.402 Base-Backbone interact. energy: -0.003 local terms energy: -154.153051 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -568.658046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.658046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.722904 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.001 local terms energy: -141.445670 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -48.078 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: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -573.530733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.530733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.068464 (E_RNA) where: Base-Base interactions energy: -428.653 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.339 local terms energy: -145.076307 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -49.934 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: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -554.219854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.219854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.735286 (E_RNA) where: Base-Base interactions energy: -410.523 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.005 local terms energy: -144.207781 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -523.585950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.585950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.869626 (E_RNA) where: Base-Base interactions energy: -391.669 where: short stacking energy: -142.030 Base-Backbone interact. energy: -0.818 local terms energy: -131.382280 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -38.848 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: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -505.420880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.420880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.088083 (E_RNA) where: Base-Base interactions energy: -371.555 where: short stacking energy: -137.241 Base-Backbone interact. energy: 0.750 local terms energy: -135.830596 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -497.250700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.250700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.361571 (E_RNA) where: Base-Base interactions energy: -375.010 where: short stacking energy: -134.159 Base-Backbone interact. energy: 5.774 local terms energy: -131.591925 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.466 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -617.225860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.225860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.543882 (E_RNA) where: Base-Base interactions energy: -450.709 where: short stacking energy: -179.261 Base-Backbone interact. energy: -0.003 local terms energy: -166.832392 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -49.719 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: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -603.297566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.297566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.538863 (E_RNA) where: Base-Base interactions energy: -442.595 where: short stacking energy: -171.615 Base-Backbone interact. energy: -0.001 local terms energy: -160.943214 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -598.522051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.522051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.784390 (E_RNA) where: Base-Base interactions energy: -446.807 where: short stacking energy: -171.938 Base-Backbone interact. energy: -0.003 local terms energy: -151.974065 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -592.734747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.734747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.998626 (E_RNA) where: Base-Base interactions energy: -435.854 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.045 local terms energy: -157.099087 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -48.758 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: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -572.218529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.218529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.482552 (E_RNA) where: Base-Base interactions energy: -424.916 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.330 local terms energy: -147.236222 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -573.732042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.732042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.008596 (E_RNA) where: Base-Base interactions energy: -415.946 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.815 local terms energy: -157.247237 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -48.395 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: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -535.732667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.732667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.362374 (E_RNA) where: Base-Base interactions energy: -399.156 where: short stacking energy: -144.809 Base-Backbone interact. energy: -0.440 local terms energy: -136.766523 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -554.180417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.180417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.512399 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.005 local terms energy: -143.615757 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -46.897 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: 274 Temperature: 1.300000 Total energy: -522.881546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.881546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.001361 (E_RNA) where: Base-Base interactions energy: -396.267 where: short stacking energy: -150.211 Base-Backbone interact. energy: -0.239 local terms energy: -126.495695 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -40.406 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: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -511.989619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.989619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.795107 (E_RNA) where: Base-Base interactions energy: -383.481 where: short stacking energy: -148.078 Base-Backbone interact. energy: 2.681 local terms energy: -134.382191 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -611.485261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.485261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.602008 (E_RNA) where: Base-Base interactions energy: -445.700 where: short stacking energy: -170.796 Base-Backbone interact. energy: -0.001 local terms energy: -165.901601 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -603.142404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.142404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.302541 (E_RNA) where: Base-Base interactions energy: -434.687 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.002 local terms energy: -168.614218 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -596.003414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.003414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.231537 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.001 local terms energy: -163.568946 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -589.276211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.276211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.784613 (E_RNA) where: Base-Base interactions energy: -437.219 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.294 local terms energy: -152.271213 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -46.549 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: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -578.469486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.469486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.787647 (E_RNA) where: Base-Base interactions energy: -429.714 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.005 local terms energy: -149.068595 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -580.028017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.028017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.566611 (E_RNA) where: Base-Base interactions energy: -414.265 where: short stacking energy: -158.473 Base-Backbone interact. energy: -0.000 local terms energy: -166.301387 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -544.388614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.388614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.122159 (E_RNA) where: Base-Base interactions energy: -404.641 where: short stacking energy: -151.886 Base-Backbone interact. energy: -0.035 local terms energy: -140.445946 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -40.824 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: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -557.187609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.187609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.408506 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.159 local terms energy: -146.864748 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -48.862 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: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -535.375847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.375847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.827499 (E_RNA) where: Base-Base interactions energy: -404.511 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.505 local terms energy: -131.133611 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -486.353975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.353975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.469363 (E_RNA) where: Base-Base interactions energy: -359.028 where: short stacking energy: -133.013 Base-Backbone interact. energy: 2.480 local terms energy: -132.259040 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -606.049940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.049940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.518729 (E_RNA) where: Base-Base interactions energy: -447.403 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.001 local terms energy: -159.115226 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -47.914 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: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -605.510337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.510337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.591017 (E_RNA) where: Base-Base interactions energy: -440.046 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.002 local terms energy: -165.542564 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -51.442 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: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -599.370117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.370117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.635015 (E_RNA) where: Base-Base interactions energy: -441.612 where: short stacking energy: -169.924 Base-Backbone interact. energy: -0.001 local terms energy: -158.022229 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -587.163755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.163755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.330278 (E_RNA) where: Base-Base interactions energy: -432.936 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.007 local terms energy: -154.387116 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -49.041 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: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -576.514098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.514098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.662516 (E_RNA) where: Base-Base interactions energy: -422.175 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.004 local terms energy: -154.483706 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -51.230 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: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -573.612871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.121858 (E_RNA) where: Base-Base interactions energy: -421.627 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.477 local terms energy: -152.016995 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -565.695996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.695996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.122150 (E_RNA) where: Base-Base interactions energy: -422.671 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.005 local terms energy: -143.446897 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -516.275905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.275905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.856104 (E_RNA) where: Base-Base interactions energy: -387.258 where: short stacking energy: -145.856 Base-Backbone interact. energy: 1.954 local terms energy: -131.552131 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -38.736 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: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -529.918106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.918106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.555395 (E_RNA) where: Base-Base interactions energy: -385.878 where: short stacking energy: -144.475 Base-Backbone interact. energy: -0.198 local terms energy: -145.373615 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -504.679528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.679528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.224482 (E_RNA) where: Base-Base interactions energy: -376.009 where: short stacking energy: -141.414 Base-Backbone interact. energy: -0.456 local terms energy: -128.759625 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -39.454 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: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -607.029193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.029193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.134076 (E_RNA) where: Base-Base interactions energy: -447.238 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.002 local terms energy: -159.894751 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -606.459102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.459102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.518496 (E_RNA) where: Base-Base interactions energy: -443.241 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.016 local terms energy: -163.260763 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -607.759114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.759114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.209787 (E_RNA) where: Base-Base interactions energy: -436.728 where: short stacking energy: -172.790 Base-Backbone interact. energy: -0.004 local terms energy: -171.477816 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -50.764 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: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -583.964120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.964120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.091220 (E_RNA) where: Base-Base interactions energy: -426.668 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.012 local terms energy: -157.411521 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -588.386320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.386320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.700182 (E_RNA) where: Base-Base interactions energy: -436.467 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.003 local terms energy: -152.230519 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -581.837810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.837810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.252005 (E_RNA) where: Base-Base interactions energy: -427.986 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.004 local terms energy: -154.262140 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -49.515 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: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -580.527281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.527281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.599407 (E_RNA) where: Base-Base interactions energy: -425.011 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.123 local terms energy: -155.465982 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -545.690420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.690420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.890866 (E_RNA) where: Base-Base interactions energy: -411.562 where: short stacking energy: -155.777 Base-Backbone interact. energy: 0.038 local terms energy: -135.738425 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -500.762553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.762553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.735666 (E_RNA) where: Base-Base interactions energy: -374.858 where: short stacking energy: -133.470 Base-Backbone interact. energy: 2.202 local terms energy: -129.079164 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -510.233119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.233119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.547347 (E_RNA) where: Base-Base interactions energy: -401.626 where: short stacking energy: -154.580 Base-Backbone interact. energy: 2.475 local terms energy: -111.396381 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -609.909581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.909581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.277855 (E_RNA) where: Base-Base interactions energy: -439.465 where: short stacking energy: -174.951 Base-Backbone interact. energy: -0.131 local terms energy: -170.682303 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -605.981515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.981515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.239949 (E_RNA) where: Base-Base interactions energy: -445.964 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.022 local terms energy: -160.254712 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -594.020638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.020638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.567075 (E_RNA) where: Base-Base interactions energy: -437.194 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.003 local terms energy: -157.370383 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -592.665198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.665198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.817067 (E_RNA) where: Base-Base interactions energy: -439.304 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.006 local terms energy: -153.507011 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -581.766932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.766932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.246730 (E_RNA) where: Base-Base interactions energy: -434.299 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.001 local terms energy: -148.012781 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -581.579228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.579228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.690634 (E_RNA) where: Base-Base interactions energy: -426.311 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.000 local terms energy: -156.754856 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -571.605949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.605949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.246961 (E_RNA) where: Base-Base interactions energy: -417.587 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.123 local terms energy: -154.537473 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -537.798567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.798567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.267738 (E_RNA) where: Base-Base interactions energy: -398.572 where: short stacking energy: -149.514 Base-Backbone interact. energy: -0.191 local terms energy: -142.936353 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.431 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -535.312099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.312099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.679048 (E_RNA) where: Base-Base interactions energy: -406.989 where: short stacking energy: -152.676 Base-Backbone interact. energy: -0.277 local terms energy: -128.738968 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -480.932976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.932976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.038569 (E_RNA) where: Base-Base interactions energy: -355.150 where: short stacking energy: -133.493 Base-Backbone interact. energy: 2.400 local terms energy: -130.288393 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -612.447676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.447676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.492805 (E_RNA) where: Base-Base interactions energy: -449.505 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.122 local terms energy: -162.865882 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -51.135 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: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -605.801105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.801105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.060917 (E_RNA) where: Base-Base interactions energy: -440.549 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.221 local terms energy: -165.291676 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -591.504652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.504652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.616141 (E_RNA) where: Base-Base interactions energy: -438.355 where: short stacking energy: -165.901 Base-Backbone interact. energy: 0.394 local terms energy: -153.654428 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -50.549 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: 279 Temperature: 1.050000 Total energy: -584.740262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.740262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.994096 (E_RNA) where: Base-Base interactions energy: -431.846 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.004 local terms energy: -153.804062 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -580.330130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.330130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.492627 (E_RNA) where: Base-Base interactions energy: -433.963 where: short stacking energy: -170.882 Base-Backbone interact. energy: -0.001 local terms energy: -146.528455 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -50.683 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: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -580.458429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.458429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.879209 (E_RNA) where: Base-Base interactions energy: -422.795 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.000 local terms energy: -158.083735 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -575.390968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.390968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.727823 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.277 local terms energy: -147.747058 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -531.573136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.573136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.995996 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -148.701 Base-Backbone interact. energy: 2.271 local terms energy: -127.966167 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -522.469835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.469835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.303903 (E_RNA) where: Base-Base interactions energy: -383.684 where: short stacking energy: -142.797 Base-Backbone interact. energy: -0.178 local terms energy: -139.441751 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -491.898890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.898890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.905247 (E_RNA) where: Base-Base interactions energy: -360.590 where: short stacking energy: -131.878 Base-Backbone interact. energy: 1.430 local terms energy: -134.745354 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -615.479612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.479612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.769227 (E_RNA) where: Base-Base interactions energy: -448.089 where: short stacking energy: -173.011 Base-Backbone interact. energy: -0.002 local terms energy: -167.678160 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -604.418908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.418908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.574087 (E_RNA) where: Base-Base interactions energy: -441.062 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.002 local terms energy: -163.509785 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -584.321141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.321141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.865154 (E_RNA) where: Base-Base interactions energy: -433.825 where: short stacking energy: -172.374 Base-Backbone interact. energy: -0.124 local terms energy: -151.600670 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -590.018512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.018512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.397456 (E_RNA) where: Base-Base interactions energy: -438.189 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.291 local terms energy: -151.917771 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -51.031 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: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -578.362794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.362794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.801655 (E_RNA) where: Base-Base interactions energy: -431.621 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.003 local terms energy: -147.178368 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -579.788583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.788583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.463112 (E_RNA) where: Base-Base interactions energy: -429.670 where: short stacking energy: -167.859 Base-Backbone interact. energy: -0.020 local terms energy: -150.772860 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -46.323 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: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -571.815486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.815486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.974436 (E_RNA) where: Base-Base interactions energy: -416.182 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.761 local terms energy: -155.867175 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -526.095132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.095132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.312788 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -149.525 Base-Backbone interact. energy: -0.053 local terms energy: -131.409924 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -513.577016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.577016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.602129 (E_RNA) where: Base-Base interactions energy: -373.214 where: short stacking energy: -143.609 Base-Backbone interact. energy: 0.295 local terms energy: -141.682608 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -535.633774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.633774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.204342 (E_RNA) where: Base-Base interactions energy: -394.131 where: short stacking energy: -151.605 Base-Backbone interact. energy: -0.253 local terms energy: -143.653709 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -610.454064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.454064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.806040 (E_RNA) where: Base-Base interactions energy: -443.072 where: short stacking energy: -176.287 Base-Backbone interact. energy: -0.104 local terms energy: -167.630165 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -52.102 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: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -590.279159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.279159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.580714 (E_RNA) where: Base-Base interactions energy: -440.130 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.004 local terms energy: -152.039206 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -606.730406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.730406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.849984 (E_RNA) where: Base-Base interactions energy: -448.534 where: short stacking energy: -174.054 Base-Backbone interact. energy: -0.001 local terms energy: -158.315444 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -593.756543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.756543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.999074 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.001 local terms energy: -162.188431 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -51.400 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: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -589.561719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.826973 (E_RNA) where: Base-Base interactions energy: -440.154 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.052 local terms energy: -149.621046 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -591.534473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.534473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.726362 (E_RNA) where: Base-Base interactions energy: -434.405 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.575 local terms energy: -156.746358 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -47.725 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: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -562.115979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.115979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.450516 (E_RNA) where: Base-Base interactions energy: -412.017 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.486 local terms energy: -149.947211 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -523.456202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.456202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.529282 (E_RNA) where: Base-Base interactions energy: -408.525 where: short stacking energy: -155.500 Base-Backbone interact. energy: 8.032 local terms energy: -123.036033 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -41.661 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: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -501.093883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.093883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.577489 (E_RNA) where: Base-Base interactions energy: -375.276 where: short stacking energy: -130.683 Base-Backbone interact. energy: 0.212 local terms energy: -127.419634 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -524.474420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.474420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.327353 (E_RNA) where: Base-Base interactions energy: -401.035 where: short stacking energy: -146.500 Base-Backbone interact. energy: -0.152 local terms energy: -124.255729 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -600.061056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.061056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.184565 (E_RNA) where: Base-Base interactions energy: -438.949 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.002 local terms energy: -161.233644 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -46.271 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: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -606.560317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.560317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.834711 (E_RNA) where: Base-Base interactions energy: -434.463 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.576 local terms energy: -171.795963 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -49.870 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: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -597.214366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.214366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.255733 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.000 local terms energy: -159.712021 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -52.663 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: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -590.776523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.776523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.978581 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -173.382 Base-Backbone interact. energy: -0.001 local terms energy: -157.596023 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -587.540434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.540434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.610895 (E_RNA) where: Base-Base interactions energy: -440.028 where: short stacking energy: -170.140 Base-Backbone interact. energy: -0.001 local terms energy: -147.964048 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -584.573303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.573303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.895659 (E_RNA) where: Base-Base interactions energy: -440.923 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.019 local terms energy: -143.953402 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -564.456285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.456285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.640561 (E_RNA) where: Base-Base interactions energy: -422.767 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.865 local terms energy: -141.009100 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -50.107 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: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -523.658974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.658974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.149561 (E_RNA) where: Base-Base interactions energy: -399.321 where: short stacking energy: -148.665 Base-Backbone interact. energy: 2.874 local terms energy: -127.702342 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -527.924254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.924254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.920639 (E_RNA) where: Base-Base interactions energy: -388.798 where: short stacking energy: -148.421 Base-Backbone interact. energy: -0.655 local terms energy: -139.478016 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.996 (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: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -499.882299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.882299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.303537 (E_RNA) where: Base-Base interactions energy: -370.043 where: short stacking energy: -126.527 Base-Backbone interact. energy: 0.585 local terms energy: -130.845299 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -39.079 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: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -616.766230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.766230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.871000 (E_RNA) where: Base-Base interactions energy: -451.666 where: short stacking energy: -176.642 Base-Backbone interact. energy: -0.001 local terms energy: -165.203678 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -600.860885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.860885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.934632 (E_RNA) where: Base-Base interactions energy: -441.303 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.002 local terms energy: -159.630117 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -598.331968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.331968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.651836 (E_RNA) where: Base-Base interactions energy: -438.808 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.003 local terms energy: -159.841498 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -51.251 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: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -581.295856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.295856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.407435 (E_RNA) where: Base-Base interactions energy: -423.963 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.003 local terms energy: -157.441632 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -576.638562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.638562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.948462 (E_RNA) where: Base-Base interactions energy: -431.136 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.042 local terms energy: -145.771017 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -571.932005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.932005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.123117 (E_RNA) where: Base-Base interactions energy: -429.019 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.003 local terms energy: -143.101600 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -577.525591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.525591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.012100 (E_RNA) where: Base-Base interactions energy: -421.999 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.635 local terms energy: -155.378092 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -51.784 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: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -522.401778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.401778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.529001 (E_RNA) where: Base-Base interactions energy: -381.848 where: short stacking energy: -138.874 Base-Backbone interact. energy: -0.426 local terms energy: -141.255368 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -536.861951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.861951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.758493 (E_RNA) where: Base-Base interactions energy: -391.136 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.062 local terms energy: -146.559644 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -48.308 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: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -498.376116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.376116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.912045 (E_RNA) where: Base-Base interactions energy: -377.159 where: short stacking energy: -139.676 Base-Backbone interact. energy: -0.061 local terms energy: -122.189067 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -607.765438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.765438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.039612 (E_RNA) where: Base-Base interactions energy: -441.710 where: short stacking energy: -172.120 Base-Backbone interact. energy: -0.003 local terms energy: -166.327033 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -610.782953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.782953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.993243 (E_RNA) where: Base-Base interactions energy: -439.361 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.743 local terms energy: -171.020427 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -53.028 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -592.052599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.052599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.248666 (E_RNA) where: Base-Base interactions energy: -442.627 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.005 local terms energy: -149.753715 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -593.824880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.824880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.171381 (E_RNA) where: Base-Base interactions energy: -433.175 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.003 local terms energy: -160.992801 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -47.643 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: 284 Temperature: 1.100000 Total energy: -585.071048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.071048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.142229 (E_RNA) where: Base-Base interactions energy: -430.999 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.000 local terms energy: -154.142538 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -48.584 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: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -571.013908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.013908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.187743 (E_RNA) where: Base-Base interactions energy: -425.749 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.000 local terms energy: -145.437803 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -564.289135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.289135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.577465 (E_RNA) where: Base-Base interactions energy: -418.189 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.212 local terms energy: -146.176115 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -527.940266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.940266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.833333 (E_RNA) where: Base-Base interactions energy: -396.352 where: short stacking energy: -150.540 Base-Backbone interact. energy: -0.019 local terms energy: -133.283011 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -561.429195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.429195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.572415 (E_RNA) where: Base-Base interactions energy: -406.313 where: short stacking energy: -154.617 Base-Backbone interact. energy: -0.005 local terms energy: -155.255119 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -49.354 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: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -541.960121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.960121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.240382 (E_RNA) where: Base-Base interactions energy: -398.305 where: short stacking energy: -146.950 Base-Backbone interact. energy: -0.448 local terms energy: -143.487690 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -47.191 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: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -612.772206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.772206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.848937 (E_RNA) where: Base-Base interactions energy: -446.432 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.001 local terms energy: -166.415827 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -603.113485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.113485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.327323 (E_RNA) where: Base-Base interactions energy: -438.209 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.289 local terms energy: -164.828619 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -596.850980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.850980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.201174 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.009 local terms energy: -163.400013 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -591.375040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.375040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.500637 (E_RNA) where: Base-Base interactions energy: -432.772 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.001 local terms energy: -161.085685 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -591.824451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.824451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.163169 (E_RNA) where: Base-Base interactions energy: -431.837 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.506 local terms energy: -159.819908 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -572.995718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.995718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.088792 (E_RNA) where: Base-Base interactions energy: -428.416 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.004 local terms energy: -144.668251 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -570.342043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.342043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.007193 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.122 local terms energy: -150.471152 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -572.723762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.723762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.806822 (E_RNA) where: Base-Base interactions energy: -422.444 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.001 local terms energy: -150.361455 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -49.614 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: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -514.304270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.304270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.747148 (E_RNA) where: Base-Base interactions energy: -395.172 where: short stacking energy: -146.688 Base-Backbone interact. energy: 1.405 local terms energy: -123.008547 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -531.439071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.439071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.062578 (E_RNA) where: Base-Base interactions energy: -395.487 where: short stacking energy: -151.666 Base-Backbone interact. energy: -0.276 local terms energy: -136.299951 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -609.665502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.665502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.769214 (E_RNA) where: Base-Base interactions energy: -437.551 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.587 local terms energy: -171.630880 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -598.633886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.633886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.111386 (E_RNA) where: Base-Base interactions energy: -436.116 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.000 local terms energy: -162.995037 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -607.248291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.248291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.448280 (E_RNA) where: Base-Base interactions energy: -445.711 where: short stacking energy: -172.405 Base-Backbone interact. energy: -0.003 local terms energy: -161.734899 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -51.471 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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -578.793399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.793399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.003865 (E_RNA) where: Base-Base interactions energy: -424.397 where: short stacking energy: -161.211 Base-Backbone interact. energy: -0.000 local terms energy: -157.257725 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.651 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -578.433774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.433774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.767006 (E_RNA) where: Base-Base interactions energy: -426.661 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.004 local terms energy: -152.102448 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -573.389890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.389890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.719153 (E_RNA) where: Base-Base interactions energy: -432.744 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.010 local terms energy: -140.965495 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -47.856 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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -577.241879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.241879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.546362 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.001 local terms energy: -154.968368 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -576.754028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.754028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.041449 (E_RNA) where: Base-Base interactions energy: -419.107 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.001 local terms energy: -157.933101 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -546.857498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.857498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.112419 (E_RNA) where: Base-Base interactions energy: -408.088 where: short stacking energy: -150.207 Base-Backbone interact. energy: -0.009 local terms energy: -139.015521 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -488.518069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.518069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.277127 (E_RNA) where: Base-Base interactions energy: -375.331 where: short stacking energy: -145.085 Base-Backbone interact. energy: 1.177 local terms energy: -125.058238 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 8.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -613.467879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.467879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.679168 (E_RNA) where: Base-Base interactions energy: -443.565 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.001 local terms energy: -170.113053 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -602.458340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.458340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.675619 (E_RNA) where: Base-Base interactions energy: -436.774 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.001 local terms energy: -165.900808 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -599.898893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.898893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.093367 (E_RNA) where: Base-Base interactions energy: -445.448 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.211 local terms energy: -154.433889 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -599.949734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.949734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.194405 (E_RNA) where: Base-Base interactions energy: -443.009 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.003 local terms energy: -157.183258 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -581.459241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.459241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.545902 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.173 local terms energy: -153.916878 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -567.309278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.309278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.598934 (E_RNA) where: Base-Base interactions energy: -427.776 where: short stacking energy: -167.067 Base-Backbone interact. energy: -0.166 local terms energy: -139.656861 where: bonds (distance) C4'-P energy: -11.835 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -572.267548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.267548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.385679 (E_RNA) where: Base-Base interactions energy: -424.242 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.000 local terms energy: -148.143337 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -47.537 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: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -574.680984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.680984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.006442 (E_RNA) where: Base-Base interactions energy: -433.723 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.004 local terms energy: -141.279431 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -551.041192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.041192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.462716 (E_RNA) where: Base-Base interactions energy: -413.366 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.164 local terms energy: -137.933020 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -512.623351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.623351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.597124 (E_RNA) where: Base-Base interactions energy: -384.534 where: short stacking energy: -144.112 Base-Backbone interact. energy: 0.866 local terms energy: -130.073524 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -611.641845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.641845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.862079 (E_RNA) where: Base-Base interactions energy: -448.111 where: short stacking energy: -173.302 Base-Backbone interact. energy: -0.003 local terms energy: -163.747864 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -50.680 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: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -606.706567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.706567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.781938 (E_RNA) where: Base-Base interactions energy: -441.817 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.002 local terms energy: -164.963335 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -52.642 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: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -605.635239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.635239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.918933 (E_RNA) where: Base-Base interactions energy: -441.282 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.367 local terms energy: -164.269958 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -595.829345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.829345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.044080 (E_RNA) where: Base-Base interactions energy: -444.004 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.003 local terms energy: -152.037947 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -46.885 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: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -573.509805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.509805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.898927 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.013 local terms energy: -145.654616 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -46.484 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: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -586.954656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.954656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.218451 (E_RNA) where: Base-Base interactions energy: -432.035 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.002 local terms energy: -155.181598 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -565.647154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.647154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.834168 (E_RNA) where: Base-Base interactions energy: -420.917 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.098 local terms energy: -144.818740 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -48.872 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: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -571.481807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.481807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.830921 (E_RNA) where: Base-Base interactions energy: -425.948 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.001 local terms energy: -145.881963 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -545.909490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.909490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.197863 (E_RNA) where: Base-Base interactions energy: -410.732 where: short stacking energy: -149.520 Base-Backbone interact. energy: -0.026 local terms energy: -137.893848 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -524.920340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.920340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.342545 (E_RNA) where: Base-Base interactions energy: -398.164 where: short stacking energy: -148.524 Base-Backbone interact. energy: 0.454 local terms energy: -127.632271 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -608.531088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.531088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.221663 (E_RNA) where: Base-Base interactions energy: -433.169 where: short stacking energy: -172.879 Base-Backbone interact. energy: -0.042 local terms energy: -176.010812 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -51.014 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: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -607.173345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.173345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.333539 (E_RNA) where: Base-Base interactions energy: -445.939 where: short stacking energy: -171.620 Base-Backbone interact. energy: -0.001 local terms energy: -161.393668 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -599.443200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.443200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.735612 (E_RNA) where: Base-Base interactions energy: -430.838 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.174 local terms energy: -168.723829 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -51.320 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: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -585.880571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.880571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.972476 (E_RNA) where: Base-Base interactions energy: -432.317 where: short stacking energy: -165.336 Base-Backbone interact. energy: 0.266 local terms energy: -153.921879 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -48.117 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: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -584.073004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.073004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.228716 (E_RNA) where: Base-Base interactions energy: -445.450 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.006 local terms energy: -138.926928 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -582.496386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.496386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.908676 (E_RNA) where: Base-Base interactions energy: -416.025 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.042 local terms energy: -166.841555 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -575.814611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.814611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.010061 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.034 local terms energy: -145.787291 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -51.162 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: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -567.100789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.100789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.544692 (E_RNA) where: Base-Base interactions energy: -419.273 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.001 local terms energy: -148.270875 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -561.666963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.666963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.100255 (E_RNA) where: Base-Base interactions energy: -412.776 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.004 local terms energy: -149.320812 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -46.985 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: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -519.954816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.954816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.169112 (E_RNA) where: Base-Base interactions energy: -396.357 where: short stacking energy: -151.396 Base-Backbone interact. energy: 1.901 local terms energy: -125.713413 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -616.843399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.843399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.015503 (E_RNA) where: Base-Base interactions energy: -448.563 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.001 local terms energy: -168.513512 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -610.717944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.717944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.822430 (E_RNA) where: Base-Base interactions energy: -445.042 where: short stacking energy: -173.221 Base-Backbone interact. energy: -0.002 local terms energy: -165.778668 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -53.219 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -602.357806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.357806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.543226 (E_RNA) where: Base-Base interactions energy: -442.606 where: short stacking energy: -175.147 Base-Backbone interact. energy: -0.002 local terms energy: -159.934642 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -583.510017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.510017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.714095 (E_RNA) where: Base-Base interactions energy: -431.919 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.000 local terms energy: -151.794660 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -583.544168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.544168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.125733 (E_RNA) where: Base-Base interactions energy: -424.488 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.003 local terms energy: -159.635562 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -48.238 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: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -572.477872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.477872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.651894 (E_RNA) where: Base-Base interactions energy: -431.201 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.000 local terms energy: -143.479876 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -568.932446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.932446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.184045 (E_RNA) where: Base-Base interactions energy: -423.573 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.125 local terms energy: -145.485807 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -559.998738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.998738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.239038 (E_RNA) where: Base-Base interactions energy: -420.972 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.090 local terms energy: -139.630402 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -528.511821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.511821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.479454 (E_RNA) where: Base-Base interactions energy: -392.029 where: short stacking energy: -153.341 Base-Backbone interact. energy: -0.220 local terms energy: -137.230104 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -549.961009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.961009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.518787 (E_RNA) where: Base-Base interactions energy: -406.117 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.215 local terms energy: -144.186134 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -612.097076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.097076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.241445 (E_RNA) where: Base-Base interactions energy: -447.335 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.000 local terms energy: -166.177101 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -604.753981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.753981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.977719 (E_RNA) where: Base-Base interactions energy: -444.872 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.001 local terms energy: -160.104655 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -48.471 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: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -602.351753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.351753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.388730 (E_RNA) where: Base-Base interactions energy: -435.644 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.008 local terms energy: -166.736766 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -585.667641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.667641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.068417 (E_RNA) where: Base-Base interactions energy: -436.840 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.003 local terms energy: -149.225549 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -47.304 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: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -576.765009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.765009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.938172 (E_RNA) where: Base-Base interactions energy: -418.238 where: short stacking energy: -155.423 Base-Backbone interact. energy: -0.001 local terms energy: -158.699007 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -49.886 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: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -578.266016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.266016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.860569 (E_RNA) where: Base-Base interactions energy: -435.321 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.212 local terms energy: -143.327174 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -47.730 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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -565.538883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.538883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.663127 (E_RNA) where: Base-Base interactions energy: -421.086 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.001 local terms energy: -144.576451 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -560.353513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.353513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.607781 (E_RNA) where: Base-Base interactions energy: -425.425 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.122 local terms energy: -135.061420 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -531.704662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.704662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.541859 (E_RNA) where: Base-Base interactions energy: -403.242 where: short stacking energy: -147.799 Base-Backbone interact. energy: -0.187 local terms energy: -129.112266 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -39.619 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: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -536.185204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.185204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.048564 (E_RNA) where: Base-Base interactions energy: -412.313 where: short stacking energy: -153.831 Base-Backbone interact. energy: -0.024 local terms energy: -125.836245 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -618.172202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.172202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.260605 (E_RNA) where: Base-Base interactions energy: -455.411 where: short stacking energy: -174.025 Base-Backbone interact. energy: -0.001 local terms energy: -162.848623 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -610.676505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.676505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.828605 (E_RNA) where: Base-Base interactions energy: -438.370 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.239 local terms energy: -172.220033 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -51.382 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: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -588.897001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.897001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.253689 (E_RNA) where: Base-Base interactions energy: -430.829 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.004 local terms energy: -158.420466 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -599.016043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.016043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.721463 (E_RNA) where: Base-Base interactions energy: -440.098 where: short stacking energy: -172.313 Base-Backbone interact. energy: -0.001 local terms energy: -159.622366 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -577.829549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.829549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.594793 (E_RNA) where: Base-Base interactions energy: -429.652 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.238 local terms energy: -148.703881 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -47.693 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: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -578.220541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.220541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.594781 (E_RNA) where: Base-Base interactions energy: -436.020 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.008 local terms energy: -142.567149 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -567.234289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.234289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.551575 (E_RNA) where: Base-Base interactions energy: -417.645 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.017 local terms energy: -149.889606 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -563.949080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.949080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.230195 (E_RNA) where: Base-Base interactions energy: -418.638 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.835 local terms energy: -144.757687 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -51.537 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: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -527.862740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.862740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.274305 (E_RNA) where: Base-Base interactions energy: -408.798 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.222 local terms energy: -119.254263 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -536.279190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.279190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.637893 (E_RNA) where: Base-Base interactions energy: -393.512 where: short stacking energy: -137.802 Base-Backbone interact. energy: -0.003 local terms energy: -143.122993 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -609.961763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.961763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.286266 (E_RNA) where: Base-Base interactions energy: -440.772 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.002 local terms energy: -169.524603 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -603.737288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.737288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.150245 (E_RNA) where: Base-Base interactions energy: -438.608 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.002 local terms energy: -165.540262 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -603.728674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.728674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.848844 (E_RNA) where: Base-Base interactions energy: -443.210 where: short stacking energy: -173.166 Base-Backbone interact. energy: -0.002 local terms energy: -160.957531 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.120 (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: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -579.130289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.130289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.315039 (E_RNA) where: Base-Base interactions energy: -433.577 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.011 local terms energy: -145.727181 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -582.532025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.532025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.784208 (E_RNA) where: Base-Base interactions energy: -417.838 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.012 local terms energy: -164.933943 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -569.263706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.263706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.873162 (E_RNA) where: Base-Base interactions energy: -423.390 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.529 local terms energy: -145.954253 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -582.952418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.952418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.065544 (E_RNA) where: Base-Base interactions energy: -429.641 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.593 local terms energy: -152.831286 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -51.235 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: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -559.699022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.699022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.335825 (E_RNA) where: Base-Base interactions energy: -423.603 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.005 local terms energy: -137.268785 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -545.361681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.361681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.772093 (E_RNA) where: Base-Base interactions energy: -410.832 where: short stacking energy: -149.948 Base-Backbone interact. energy: -0.074 local terms energy: -134.866450 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -517.010083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.010083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.431868 (E_RNA) where: Base-Base interactions energy: -395.788 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.006 local terms energy: -124.083420 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -612.023218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.023218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.072605 (E_RNA) where: Base-Base interactions energy: -434.714 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.001 local terms energy: -177.357562 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -53.001 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -599.357509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.357509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.371045 (E_RNA) where: Base-Base interactions energy: -436.189 where: short stacking energy: -167.267 Base-Backbone interact. energy: 0.191 local terms energy: -163.373074 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -51.117 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: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -597.748322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.748322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.194322 (E_RNA) where: Base-Base interactions energy: -437.134 where: short stacking energy: -172.353 Base-Backbone interact. energy: -0.005 local terms energy: -161.055242 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -589.319491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.319491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.420325 (E_RNA) where: Base-Base interactions energy: -436.666 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.576 local terms energy: -152.178010 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -47.662 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: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -591.161151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.161151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.437236 (E_RNA) where: Base-Base interactions energy: -431.103 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.213 local terms energy: -160.120370 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -50.049 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: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -575.625828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.625828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.221016 (E_RNA) where: Base-Base interactions energy: -425.299 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.000 local terms energy: -150.921581 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -49.254 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: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -577.106713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.106713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.434615 (E_RNA) where: Base-Base interactions energy: -424.422 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.001 local terms energy: -153.011891 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -49.192 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: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -577.651755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.651755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.816529 (E_RNA) where: Base-Base interactions energy: -427.888 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.166 local terms energy: -151.429127 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -529.338982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.338982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.177075 (E_RNA) where: Base-Base interactions energy: -388.905 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.001 local terms energy: -141.270533 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -43.515 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: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -515.831281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.831281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.683977 (E_RNA) where: Base-Base interactions energy: -388.807 where: short stacking energy: -142.751 Base-Backbone interact. energy: -0.028 local terms energy: -128.018555 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -617.484866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.484866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.650660 (E_RNA) where: Base-Base interactions energy: -444.647 where: short stacking energy: -174.408 Base-Backbone interact. energy: -0.007 local terms energy: -172.996776 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -609.593775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.593775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.667699 (E_RNA) where: Base-Base interactions energy: -443.549 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.002 local terms energy: -166.116698 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -597.617870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.617870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.731126 (E_RNA) where: Base-Base interactions energy: -441.297 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.001 local terms energy: -156.727882 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -601.029647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.029647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.201892 (E_RNA) where: Base-Base interactions energy: -436.039 where: short stacking energy: -166.988 Base-Backbone interact. energy: -0.001 local terms energy: -165.326122 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -569.360155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.360155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.922805 (E_RNA) where: Base-Base interactions energy: -413.989 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.123 local terms energy: -155.810878 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -48.638 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: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -583.483130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.483130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.993504 (E_RNA) where: Base-Base interactions energy: -435.834 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.001 local terms energy: -148.158686 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -46.436 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: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -577.835238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.835238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.041314 (E_RNA) where: Base-Base interactions energy: -420.993 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.042 local terms energy: -157.006236 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -576.251234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.251234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.668010 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.001 local terms energy: -151.810260 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -523.969777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.969777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.798596 (E_RNA) where: Base-Base interactions energy: -383.521 where: short stacking energy: -144.930 Base-Backbone interact. energy: 2.115 local terms energy: -143.392467 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -537.495413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.495413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.163364 (E_RNA) where: Base-Base interactions energy: -401.619 where: short stacking energy: -151.710 Base-Backbone interact. energy: -0.093 local terms energy: -136.943786 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -611.369942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.369942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.771346 (E_RNA) where: Base-Base interactions energy: -449.025 where: short stacking energy: -175.355 Base-Backbone interact. energy: -0.002 local terms energy: -163.074774 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -604.119672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.119672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.471583 (E_RNA) where: Base-Base interactions energy: -440.249 where: short stacking energy: -175.301 Base-Backbone interact. energy: -0.122 local terms energy: -164.100619 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -600.381334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.381334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.494445 (E_RNA) where: Base-Base interactions energy: -441.366 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.004 local terms energy: -159.124612 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -52.499 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: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -596.240106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.240106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.758562 (E_RNA) where: Base-Base interactions energy: -431.504 where: short stacking energy: -163.481 Base-Backbone interact. energy: 1.259 local terms energy: -166.580084 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -589.124468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.124468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.452210 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.248 local terms energy: -159.885133 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -48.320 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: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -575.126289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.126289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.409581 (E_RNA) where: Base-Base interactions energy: -427.827 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.296 local terms energy: -147.286124 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -49.860 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: 296 Temperature: 1.200000 Total energy: -580.084064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.084064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.534735 (E_RNA) where: Base-Base interactions energy: -413.879 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.124 local terms energy: -166.733821 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -568.396954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.396954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.735061 (E_RNA) where: Base-Base interactions energy: -414.253 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.003 local terms energy: -154.478376 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -547.049210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.049210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.352566 (E_RNA) where: Base-Base interactions energy: -413.600 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.003 local terms energy: -139.865822 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -500.793524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.793524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.630158 (E_RNA) where: Base-Base interactions energy: -369.442 where: short stacking energy: -142.383 Base-Backbone interact. energy: -0.482 local terms energy: -131.706689 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -41.046 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: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -609.864385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.864385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.928260 (E_RNA) where: Base-Base interactions energy: -443.945 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.001 local terms energy: -166.469384 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -604.487127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.487127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.997667 (E_RNA) where: Base-Base interactions energy: -436.767 where: short stacking energy: -169.952 Base-Backbone interact. energy: -0.000 local terms energy: -168.230610 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -50.052 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: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -607.812251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.812251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.900368 (E_RNA) where: Base-Base interactions energy: -452.619 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.004 local terms energy: -155.277546 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -51.870 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: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -591.452000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.452000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.541603 (E_RNA) where: Base-Base interactions energy: -429.054 where: short stacking energy: -166.342 Base-Backbone interact. energy: 0.078 local terms energy: -162.565643 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -586.425742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.425742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.836733 (E_RNA) where: Base-Base interactions energy: -429.780 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.002 local terms energy: -157.054916 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -47.227 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: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -591.630149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.630149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.968769 (E_RNA) where: Base-Base interactions energy: -438.858 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.001 local terms energy: -153.110650 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -49.335 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: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -567.797827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.797827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.209064 (E_RNA) where: Base-Base interactions energy: -417.337 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.001 local terms energy: -150.870584 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -46.962 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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -572.408882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.408882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.764550 (E_RNA) where: Base-Base interactions energy: -416.061 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.294 local terms energy: -157.825072 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -553.465268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.465268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.866876 (E_RNA) where: Base-Base interactions energy: -415.397 where: short stacking energy: -156.135 Base-Backbone interact. energy: -0.010 local terms energy: -138.459648 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -487.221274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.221274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.049843 (E_RNA) where: Base-Base interactions energy: -369.684 where: short stacking energy: -137.205 Base-Backbone interact. energy: 0.769 local terms energy: -119.134569 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -602.017950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.017950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.049242 (E_RNA) where: Base-Base interactions energy: -443.230 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.242 local terms energy: -158.745559 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -597.765352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.765352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.129697 (E_RNA) where: Base-Base interactions energy: -436.478 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.002 local terms energy: -161.649731 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -605.663313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.663313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.803089 (E_RNA) where: Base-Base interactions energy: -439.718 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.001 local terms energy: -166.084335 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -588.721155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.721155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.294907 (E_RNA) where: Base-Base interactions energy: -424.888 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.213 local terms energy: -165.043533 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -592.711776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.711776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.841416 (E_RNA) where: Base-Base interactions energy: -435.233 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.293 local terms energy: -157.314831 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -51.472 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: 298 Temperature: 1.150000 Total energy: -585.000946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.000946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.267141 (E_RNA) where: Base-Base interactions energy: -430.772 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.001 local terms energy: -154.494558 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -568.427695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.427695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.552219 (E_RNA) where: Base-Base interactions energy: -426.996 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.002 local terms energy: -141.554398 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -46.489 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: 298 Temperature: 1.250000 Total energy: -558.570559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.570559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.139630 (E_RNA) where: Base-Base interactions energy: -406.939 where: short stacking energy: -154.799 Base-Backbone interact. energy: -0.011 local terms energy: -152.189996 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -554.670150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.670150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.178198 (E_RNA) where: Base-Base interactions energy: -403.952 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.008 local terms energy: -151.218555 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -47.942 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: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -498.295120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.295120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.621726 (E_RNA) where: Base-Base interactions energy: -371.698 where: short stacking energy: -147.202 Base-Backbone interact. energy: -0.177 local terms energy: -129.884611 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -601.934702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.934702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.095084 (E_RNA) where: Base-Base interactions energy: -441.450 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.001 local terms energy: -161.064685 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -606.729094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.729094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.015007 (E_RNA) where: Base-Base interactions energy: -437.547 where: short stacking energy: -174.431 Base-Backbone interact. energy: -0.001 local terms energy: -169.467251 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -596.246158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.246158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.413801 (E_RNA) where: Base-Base interactions energy: -437.275 where: short stacking energy: -161.513 Base-Backbone interact. energy: -0.000 local terms energy: -159.138298 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -47.970 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: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -593.350641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.350641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.602179 (E_RNA) where: Base-Base interactions energy: -432.235 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.002 local terms energy: -161.365772 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -51.765 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: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -583.522366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.522366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.792334 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.004 local terms energy: -152.323155 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -48.106 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: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -580.583837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.583837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.642599 (E_RNA) where: Base-Base interactions energy: -434.836 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.987 local terms energy: -144.819579 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -49.188 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: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -573.243987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.243987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.536771 (E_RNA) where: Base-Base interactions energy: -427.701 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.024 local terms energy: -145.811473 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -48.110 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: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -571.993219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.993219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.813002 (E_RNA) where: Base-Base interactions energy: -423.746 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.000 local terms energy: -149.066506 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -558.710260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.710260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.356334 (E_RNA) where: Base-Base interactions energy: -407.797 where: short stacking energy: -155.322 Base-Backbone interact. energy: -0.004 local terms energy: -151.914696 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -534.355466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.355466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.907423 (E_RNA) where: Base-Base interactions energy: -401.706 where: short stacking energy: -152.643 Base-Backbone interact. energy: -0.238 local terms energy: -133.903820 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -615.336392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.336392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.434925 (E_RNA) where: Base-Base interactions energy: -449.110 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.041 local terms energy: -166.420871 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -601.488214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.488214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.617785 (E_RNA) where: Base-Base interactions energy: -442.596 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.280 local terms energy: -158.741586 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -600.788944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.788944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.935410 (E_RNA) where: Base-Base interactions energy: -441.042 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.003 local terms energy: -159.889700 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -586.749366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.749366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.266730 (E_RNA) where: Base-Base interactions energy: -423.027 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.000 local terms energy: -164.819176 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -589.193284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.193284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.280526 (E_RNA) where: Base-Base interactions energy: -434.181 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.042 local terms energy: -155.057407 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -572.935595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.935595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.545417 (E_RNA) where: Base-Base interactions energy: -419.887 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.001 local terms energy: -154.034913 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -576.348754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.348754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.702369 (E_RNA) where: Base-Base interactions energy: -429.014 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.212 local terms energy: -147.476842 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -50.010 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: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -569.507963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.507963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.036446 (E_RNA) where: Base-Base interactions energy: -416.315 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.006 local terms energy: -153.715207 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -49.551 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: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -542.215522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.215522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.654139 (E_RNA) where: Base-Base interactions energy: -408.399 where: short stacking energy: -159.274 Base-Backbone interact. energy: -0.016 local terms energy: -134.238915 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -552.345651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.345651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.718616 (E_RNA) where: Base-Base interactions energy: -422.965 where: short stacking energy: -161.954 Base-Backbone interact. energy: 0.827 local terms energy: -130.581014 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -611.646743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.646743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.726769 (E_RNA) where: Base-Base interactions energy: -451.279 where: short stacking energy: -174.116 Base-Backbone interact. energy: -0.000 local terms energy: -160.911353 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -602.290783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.290783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.436367 (E_RNA) where: Base-Base interactions energy: -446.301 where: short stacking energy: -174.378 Base-Backbone interact. energy: -0.000 local terms energy: -156.590892 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -603.234431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.234431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.591375 (E_RNA) where: Base-Base interactions energy: -436.277 where: short stacking energy: -170.691 Base-Backbone interact. energy: -0.001 local terms energy: -167.313152 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -592.877986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.877986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.979628 (E_RNA) where: Base-Base interactions energy: -439.487 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.156 local terms energy: -153.336440 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -595.650772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.650772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.834242 (E_RNA) where: Base-Base interactions energy: -441.198 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.003 local terms energy: -154.810131 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -578.444352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.444352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.775035 (E_RNA) where: Base-Base interactions energy: -432.614 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.240 local terms energy: -145.921265 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -560.082278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.082278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.535505 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -163.168 Base-Backbone interact. energy: -0.074 local terms energy: -145.449795 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -572.977380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.977380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.512502 (E_RNA) where: Base-Base interactions energy: -422.778 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.001 local terms energy: -150.733339 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -47.448 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: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -556.984602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.984602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.385239 (E_RNA) where: Base-Base interactions energy: -416.752 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.011 local terms energy: -140.621747 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.024 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: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -556.669968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.669968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.600419 (E_RNA) where: Base-Base interactions energy: -415.340 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.014 local terms energy: -142.245614 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -611.573463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.573463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.753430 (E_RNA) where: Base-Base interactions energy: -448.630 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.001 local terms energy: -163.125313 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -605.029236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.029236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.248999 (E_RNA) where: Base-Base interactions energy: -438.120 where: short stacking energy: -169.720 Base-Backbone interact. energy: -0.239 local terms energy: -168.507610 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -598.999687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.999687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.335646 (E_RNA) where: Base-Base interactions energy: -438.161 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.003 local terms energy: -161.171425 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -581.777260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.814101 (E_RNA) where: Base-Base interactions energy: -431.960 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.001 local terms energy: -149.853106 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -47.898 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: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -587.200041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.200041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.468563 (E_RNA) where: Base-Base interactions energy: -426.701 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.014 local terms energy: -160.753555 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -50.335 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: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -566.306295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.306295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.564754 (E_RNA) where: Base-Base interactions energy: -414.330 where: short stacking energy: -156.551 Base-Backbone interact. energy: -0.001 local terms energy: -153.108600 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -571.846322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.846322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.102981 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.015 local terms energy: -156.917178 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -557.459850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.459850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.631138 (E_RNA) where: Base-Base interactions energy: -405.732 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.157 local terms energy: -151.741621 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -48.556 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: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -549.533033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.533033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.840540 (E_RNA) where: Base-Base interactions energy: -408.466 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.293 local terms energy: -141.087395 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -556.116817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.116817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.675433 (E_RNA) where: Base-Base interactions energy: -418.729 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.003 local terms energy: -139.601519 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -602.506543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.506543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.717286 (E_RNA) where: Base-Base interactions energy: -437.271 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.001 local terms energy: -165.445416 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -599.636939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.636939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.688885 (E_RNA) where: Base-Base interactions energy: -445.483 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.003 local terms energy: -156.243822 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -598.975498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.975498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.067601 (E_RNA) where: Base-Base interactions energy: -442.899 where: short stacking energy: -170.341 Base-Backbone interact. energy: -0.001 local terms energy: -156.775915 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -589.554143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.554143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.663055 (E_RNA) where: Base-Base interactions energy: -430.184 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.004 local terms energy: -160.014272 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -596.752586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.752586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.937272 (E_RNA) where: Base-Base interactions energy: -439.795 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.008 local terms energy: -157.134624 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -578.843784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.843784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.014804 (E_RNA) where: Base-Base interactions energy: -429.453 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.002 local terms energy: -149.560002 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -50.166 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: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -578.658035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.658035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.146597 (E_RNA) where: Base-Base interactions energy: -434.431 where: short stacking energy: -170.299 Base-Backbone interact. energy: -0.001 local terms energy: -144.714143 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -558.855069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.855069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.174457 (E_RNA) where: Base-Base interactions energy: -413.797 where: short stacking energy: -152.559 Base-Backbone interact. energy: -0.001 local terms energy: -145.376784 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -548.935265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.935265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.168266 (E_RNA) where: Base-Base interactions energy: -405.047 where: short stacking energy: -149.659 Base-Backbone interact. energy: -0.001 local terms energy: -144.713640 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -556.086663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.086663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.336534 (E_RNA) where: Base-Base interactions energy: -417.982 where: short stacking energy: -155.174 Base-Backbone interact. energy: -0.697 local terms energy: -140.434891 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.778 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -600.980832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.980832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.046378 (E_RNA) where: Base-Base interactions energy: -445.732 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.080 local terms energy: -155.235049 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -602.962817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.962817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.148442 (E_RNA) where: Base-Base interactions energy: -448.518 where: short stacking energy: -174.680 Base-Backbone interact. energy: -0.017 local terms energy: -155.028846 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.186 (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: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -594.513652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.513652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.886153 (E_RNA) where: Base-Base interactions energy: -442.363 where: short stacking energy: -175.082 Base-Backbone interact. energy: -0.239 local terms energy: -152.283794 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -52.316 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -591.674227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.674227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.883715 (E_RNA) where: Base-Base interactions energy: -438.518 where: short stacking energy: -172.414 Base-Backbone interact. energy: -0.123 local terms energy: -154.611862 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -584.070137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.070137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.332894 (E_RNA) where: Base-Base interactions energy: -433.315 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.002 local terms energy: -151.015904 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -582.082259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.082259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.310136 (E_RNA) where: Base-Base interactions energy: -436.508 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.001 local terms energy: -145.800383 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -583.352622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.352622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.580376 (E_RNA) where: Base-Base interactions energy: -424.890 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.001 local terms energy: -159.560359 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -562.906093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.906093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.465021 (E_RNA) where: Base-Base interactions energy: -419.102 where: short stacking energy: -157.968 Base-Backbone interact. energy: -0.241 local terms energy: -144.122258 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -48.127 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: 304 Temperature: 1.300000 Total energy: -551.453586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.453586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.668915 (E_RNA) where: Base-Base interactions energy: -414.960 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.043 local terms energy: -136.665236 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -46.073 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: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -560.597658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.597658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.802979 (E_RNA) where: Base-Base interactions energy: -418.971 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.003 local terms energy: -142.829541 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -603.631838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.631838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.715065 (E_RNA) where: Base-Base interactions energy: -444.913 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.125 local terms energy: -159.233583 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -616.747939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.747939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.837085 (E_RNA) where: Base-Base interactions energy: -449.249 where: short stacking energy: -173.568 Base-Backbone interact. energy: -0.001 local terms energy: -167.586659 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.660 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: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -596.155692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.155692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.494996 (E_RNA) where: Base-Base interactions energy: -431.562 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.002 local terms energy: -164.930945 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -591.948047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.948047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.085317 (E_RNA) where: Base-Base interactions energy: -438.967 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.004 local terms energy: -153.114322 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -582.543352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.543352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.640796 (E_RNA) where: Base-Base interactions energy: -438.325 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.002 local terms energy: -144.314532 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -47.617 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: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -571.497985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.497985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.692371 (E_RNA) where: Base-Base interactions energy: -428.776 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.336 local terms energy: -142.581151 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -573.979062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.979062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.149131 (E_RNA) where: Base-Base interactions energy: -426.659 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.001 local terms energy: -147.489106 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -48.034 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: 305 Temperature: 1.250000 Total energy: -565.654856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.654856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.494998 (E_RNA) where: Base-Base interactions energy: -426.786 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.007 local terms energy: -139.701780 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -49.920 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: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -545.586103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.586103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.026796 (E_RNA) where: Base-Base interactions energy: -412.982 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.044 local terms energy: -133.000693 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.306 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: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -565.397110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.397110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.851275 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.248 local terms energy: -142.697120 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -51.112 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: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -613.529045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.529045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.782540 (E_RNA) where: Base-Base interactions energy: -440.878 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.157 local terms energy: -172.747683 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -606.032078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.032078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.275579 (E_RNA) where: Base-Base interactions energy: -437.333 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.000 local terms energy: -168.941983 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -52.304 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: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -598.278787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.278787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.307727 (E_RNA) where: Base-Base interactions energy: -439.023 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.239 local terms energy: -159.045917 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -585.236428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.236428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.273727 (E_RNA) where: Base-Base interactions energy: -430.672 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.004 local terms energy: -155.246036 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -578.678822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.678822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.104728 (E_RNA) where: Base-Base interactions energy: -431.201 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.001 local terms energy: -150.557782 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.655 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -563.527403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.527403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.714639 (E_RNA) where: Base-Base interactions energy: -424.185 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.280 local terms energy: -140.244610 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -576.822149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.822149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.259693 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.002 local terms energy: -153.208672 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -48.011 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: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -566.440004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.440004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.741408 (E_RNA) where: Base-Base interactions energy: -421.020 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.001 local terms energy: -145.722378 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -566.128911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.128911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.401723 (E_RNA) where: Base-Base interactions energy: -415.189 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.000 local terms energy: -151.212498 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -537.027682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.027682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.460666 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.419 local terms energy: -122.773870 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -611.746497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.746497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.882471 (E_RNA) where: Base-Base interactions energy: -447.818 where: short stacking energy: -171.993 Base-Backbone interact. energy: -0.000 local terms energy: -164.064029 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -596.541536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.541536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.715990 (E_RNA) where: Base-Base interactions energy: -438.450 where: short stacking energy: -171.262 Base-Backbone interact. energy: -0.001 local terms energy: -158.264287 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -51.646 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: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -604.300395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.300395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.480015 (E_RNA) where: Base-Base interactions energy: -450.029 where: short stacking energy: -174.929 Base-Backbone interact. energy: -0.240 local terms energy: -154.210883 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -590.406433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.406433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.431882 (E_RNA) where: Base-Base interactions energy: -435.421 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.001 local terms energy: -155.009807 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -46.043 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: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -582.642276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.642276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.745310 (E_RNA) where: Base-Base interactions energy: -432.693 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.004 local terms energy: -150.047579 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -47.486 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: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -569.320854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.320854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.979307 (E_RNA) where: Base-Base interactions energy: -419.823 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.239 local terms energy: -149.917859 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -566.107723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.107723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.892821 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.007 local terms energy: -137.845768 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -556.809612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.809612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.130201 (E_RNA) where: Base-Base interactions energy: -412.002 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.042 local terms energy: -145.086543 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.894 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: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -560.519471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.519471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.978570 (E_RNA) where: Base-Base interactions energy: -416.352 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.001 local terms energy: -144.625650 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -544.965033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.965033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.716587 (E_RNA) where: Base-Base interactions energy: -410.955 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.011 local terms energy: -135.749059 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -600.960491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.960491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.136613 (E_RNA) where: Base-Base interactions energy: -442.304 where: short stacking energy: -171.039 Base-Backbone interact. energy: -0.122 local terms energy: -158.710644 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.279 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: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -613.252539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.252539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.398819 (E_RNA) where: Base-Base interactions energy: -439.795 where: short stacking energy: -173.035 Base-Backbone interact. energy: -0.241 local terms energy: -173.362849 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -51.662 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: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -592.764454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.764454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.826890 (E_RNA) where: Base-Base interactions energy: -433.727 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.000 local terms energy: -159.099440 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -592.850971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.850971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.999632 (E_RNA) where: Base-Base interactions energy: -444.757 where: short stacking energy: -171.434 Base-Backbone interact. energy: -0.216 local terms energy: -148.027107 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.798 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: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -573.945621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.945621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.331356 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.157 local terms energy: -146.271508 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -576.387208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.387208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.627837 (E_RNA) where: Base-Base interactions energy: -417.380 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.125 local terms energy: -159.122639 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -576.979186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.979186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.015069 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.006 local terms energy: -142.059134 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -50.289 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: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -550.686788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.686788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.082099 (E_RNA) where: Base-Base interactions energy: -407.078 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.002 local terms energy: -144.002199 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -48.461 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: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -549.944622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.944622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.385751 (E_RNA) where: Base-Base interactions energy: -412.695 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.003 local terms energy: -138.838064 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -559.114677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.114677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.846943 (E_RNA) where: Base-Base interactions energy: -402.579 where: short stacking energy: -154.877 Base-Backbone interact. energy: 0.185 local terms energy: -157.453136 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -610.445370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.445370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.563573 (E_RNA) where: Base-Base interactions energy: -443.600 where: short stacking energy: -172.312 Base-Backbone interact. energy: -0.501 local terms energy: -166.462769 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -51.388 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -617.479413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.479413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.533301 (E_RNA) where: Base-Base interactions energy: -448.733 where: short stacking energy: -171.460 Base-Backbone interact. energy: -0.002 local terms energy: -168.798379 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -51.144 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: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -594.907593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.907593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.922534 (E_RNA) where: Base-Base interactions energy: -436.344 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.003 local terms energy: -158.575704 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -52.253 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: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -588.223010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.223010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.620235 (E_RNA) where: Base-Base interactions energy: -427.148 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.001 local terms energy: -161.470341 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -589.813251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.813251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.388481 (E_RNA) where: Base-Base interactions energy: -431.472 where: short stacking energy: -170.756 Base-Backbone interact. energy: -0.151 local terms energy: -158.765551 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -48.211 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: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -579.416205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.416205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.941044 (E_RNA) where: Base-Base interactions energy: -413.934 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.001 local terms energy: -166.012903 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -568.335851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.335851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.800012 (E_RNA) where: Base-Base interactions energy: -426.832 where: short stacking energy: -167.852 Base-Backbone interact. energy: -0.582 local terms energy: -141.385660 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -49.915 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: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -555.804554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.804554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.067900 (E_RNA) where: Base-Base interactions energy: -414.395 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.585 local terms energy: -141.117427 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -532.012347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.012347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.893756 (E_RNA) where: Base-Base interactions energy: -404.066 where: short stacking energy: -150.068 Base-Backbone interact. energy: -0.263 local terms energy: -128.564813 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -559.672884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.672884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.888741 (E_RNA) where: Base-Base interactions energy: -417.996 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.004 local terms energy: -141.889027 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -606.799791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.799791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.839264 (E_RNA) where: Base-Base interactions energy: -444.631 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.006 local terms energy: -162.202018 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -602.127639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.127639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.279762 (E_RNA) where: Base-Base interactions energy: -437.882 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.044 local terms energy: -164.354000 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -48.596 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: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -603.435235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.435235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.608139 (E_RNA) where: Base-Base interactions energy: -438.053 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.289 local terms energy: -165.266622 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -50.346 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: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -599.889567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.889567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.987173 (E_RNA) where: Base-Base interactions energy: -443.455 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.164 local terms energy: -156.368602 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -587.346416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.346416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.737664 (E_RNA) where: Base-Base interactions energy: -433.964 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.123 local terms energy: -153.741072 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -569.131909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.131909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.173383 (E_RNA) where: Base-Base interactions energy: -427.005 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.003 local terms energy: -142.164820 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -49.622 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: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -569.465934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.465934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.804328 (E_RNA) where: Base-Base interactions energy: -422.761 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.000 local terms energy: -147.042616 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -47.323 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: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -567.963502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.963502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.199408 (E_RNA) where: Base-Base interactions energy: -422.686 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.002 local terms energy: -146.578058 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -558.448168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.448168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.106201 (E_RNA) where: Base-Base interactions energy: -414.308 where: short stacking energy: -158.052 Base-Backbone interact. energy: -0.001 local terms energy: -144.796697 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -46.423 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: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -521.280411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.280411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.146765 (E_RNA) where: Base-Base interactions energy: -388.012 where: short stacking energy: -142.184 Base-Backbone interact. energy: -0.003 local terms energy: -134.131625 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -611.524565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.524565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.609069 (E_RNA) where: Base-Base interactions energy: -448.940 where: short stacking energy: -173.161 Base-Backbone interact. energy: -0.125 local terms energy: -162.544156 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -607.141161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.141161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.437402 (E_RNA) where: Base-Base interactions energy: -446.563 where: short stacking energy: -172.332 Base-Backbone interact. energy: -0.001 local terms energy: -160.872641 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.093 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: 311 Temperature: 1.000000 Total energy: -596.592386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.592386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.766019 (E_RNA) where: Base-Base interactions energy: -434.815 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.002 local terms energy: -161.949225 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -51.071 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: 311 Temperature: 1.050000 Total energy: -603.081259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.081259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.145519 (E_RNA) where: Base-Base interactions energy: -440.030 where: short stacking energy: -174.884 Base-Backbone interact. energy: -0.125 local terms energy: -162.990707 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -49.912 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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -586.340033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.340033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.586479 (E_RNA) where: Base-Base interactions energy: -436.388 where: short stacking energy: -169.077 Base-Backbone interact. energy: -0.006 local terms energy: -150.224902 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -577.377925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.377925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.862992 (E_RNA) where: Base-Base interactions energy: -425.077 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.001 local terms energy: -152.922847 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -573.210096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.210096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.591871 (E_RNA) where: Base-Base interactions energy: -418.508 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.000 local terms energy: -155.083510 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -562.777086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.777086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.306898 (E_RNA) where: Base-Base interactions energy: -417.853 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.294 local terms energy: -145.160076 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -551.721674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.721674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.141959 (E_RNA) where: Base-Base interactions energy: -407.096 where: short stacking energy: -153.627 Base-Backbone interact. energy: -0.239 local terms energy: -144.806152 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -542.802932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.802932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.116157 (E_RNA) where: Base-Base interactions energy: -400.410 where: short stacking energy: -146.017 Base-Backbone interact. energy: -0.005 local terms energy: -142.701253 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -47.661 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: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -613.486806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.486806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.874287 (E_RNA) where: Base-Base interactions energy: -443.351 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.041 local terms energy: -170.481494 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -603.901998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.901998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.266013 (E_RNA) where: Base-Base interactions energy: -436.806 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.002 local terms energy: -167.458360 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -52.064 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: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -595.622760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.622760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.259940 (E_RNA) where: Base-Base interactions energy: -434.803 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.000 local terms energy: -162.005690 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -589.434382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.434382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.618903 (E_RNA) where: Base-Base interactions energy: -437.110 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.002 local terms energy: -152.507678 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -592.521792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.521792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.150348 (E_RNA) where: Base-Base interactions energy: -438.072 where: short stacking energy: -172.518 Base-Backbone interact. energy: -0.003 local terms energy: -155.335953 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.629 (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: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -577.482593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.482593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.015350 (E_RNA) where: Base-Base interactions energy: -423.636 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.041 local terms energy: -154.337888 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -576.963636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.963636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.191594 (E_RNA) where: Base-Base interactions energy: -432.976 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.005 local terms energy: -144.210390 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -567.947621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.947621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.241159 (E_RNA) where: Base-Base interactions energy: -427.143 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.001 local terms energy: -141.096961 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -49.894 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: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -562.420438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.420438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.836630 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.701 local terms energy: -143.613445 where: bonds (distance) C4'-P energy: -9.745 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -51.612 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: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -538.266729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.266729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.938581 (E_RNA) where: Base-Base interactions energy: -402.192 where: short stacking energy: -152.069 Base-Backbone interact. energy: -0.047 local terms energy: -136.907015 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -617.689564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.689564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.715251 (E_RNA) where: Base-Base interactions energy: -444.826 where: short stacking energy: -171.730 Base-Backbone interact. energy: -0.001 local terms energy: -172.888052 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -49.955 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: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -609.103889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.103889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.286838 (E_RNA) where: Base-Base interactions energy: -441.514 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.044 local terms energy: -167.728365 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -600.993817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.993817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.516867 (E_RNA) where: Base-Base interactions energy: -445.564 where: short stacking energy: -172.498 Base-Backbone interact. energy: -0.477 local terms energy: -155.798334 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -594.330446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.330446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.535136 (E_RNA) where: Base-Base interactions energy: -431.808 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.243 local terms energy: -162.483920 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -588.804704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.804704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.069780 (E_RNA) where: Base-Base interactions energy: -433.766 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.001 local terms energy: -155.302877 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -579.079669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.079669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.349047 (E_RNA) where: Base-Base interactions energy: -420.591 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.211 local terms energy: -158.546495 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -562.969879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.969879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.372589 (E_RNA) where: Base-Base interactions energy: -431.762 where: short stacking energy: -170.064 Base-Backbone interact. energy: -0.003 local terms energy: -131.607767 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -9.431 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -567.343825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.343825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.481140 (E_RNA) where: Base-Base interactions energy: -418.432 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.009 local terms energy: -149.040844 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -555.349195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.349195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.612498 (E_RNA) where: Base-Base interactions energy: -406.451 where: short stacking energy: -151.628 Base-Backbone interact. energy: -0.486 local terms energy: -148.675352 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -538.176645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.176645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.542123 (E_RNA) where: Base-Base interactions energy: -412.186 where: short stacking energy: -156.270 Base-Backbone interact. energy: 1.883 local terms energy: -128.238812 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -608.265811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.265811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.633701 (E_RNA) where: Base-Base interactions energy: -446.969 where: short stacking energy: -175.227 Base-Backbone interact. energy: -0.001 local terms energy: -161.663859 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -607.243377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.243377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.392724 (E_RNA) where: Base-Base interactions energy: -444.602 where: short stacking energy: -171.895 Base-Backbone interact. energy: -0.001 local terms energy: -162.789855 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -598.736583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.736583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.899158 (E_RNA) where: Base-Base interactions energy: -434.989 where: short stacking energy: -171.759 Base-Backbone interact. energy: -0.000 local terms energy: -163.909961 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -593.145062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.145062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.802736 (E_RNA) where: Base-Base interactions energy: -426.001 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.014 local terms energy: -167.788268 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -51.076 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: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -596.891543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.891543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.022224 (E_RNA) where: Base-Base interactions energy: -440.246 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.001 local terms energy: -156.775112 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -582.382010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.382010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.523663 (E_RNA) where: Base-Base interactions energy: -429.118 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.003 local terms energy: -153.402572 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -573.508001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.508001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.944728 (E_RNA) where: Base-Base interactions energy: -420.824 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.005 local terms energy: -153.116273 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -49.268 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: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -566.812084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.812084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.060702 (E_RNA) where: Base-Base interactions energy: -425.041 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.003 local terms energy: -142.016523 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -48.507 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: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -542.074956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.074956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.696219 (E_RNA) where: Base-Base interactions energy: -406.291 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.576 local terms energy: -135.829206 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -553.946591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.946591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.249426 (E_RNA) where: Base-Base interactions energy: -416.761 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.065 local terms energy: -137.423167 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -49.508 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: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -612.988761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.988761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.085841 (E_RNA) where: Base-Base interactions energy: -443.079 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.289 local terms energy: -169.717142 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -50.024 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: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -606.398983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.398983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.682014 (E_RNA) where: Base-Base interactions energy: -443.386 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.000 local terms energy: -163.295337 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -601.464263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.464263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.515530 (E_RNA) where: Base-Base interactions energy: -444.930 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.002 local terms energy: -156.583375 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -51.556 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: 315 Temperature: 1.050000 Total energy: -589.789096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.789096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.877477 (E_RNA) where: Base-Base interactions energy: -430.537 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.004 local terms energy: -159.336827 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -600.036210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.036210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.230201 (E_RNA) where: Base-Base interactions energy: -440.302 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.000 local terms energy: -159.927625 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -564.883080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.883080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.002512 (E_RNA) where: Base-Base interactions energy: -421.671 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.003 local terms energy: -145.688976 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -570.815351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.815351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.010918 (E_RNA) where: Base-Base interactions energy: -422.009 where: short stacking energy: -162.538 Base-Backbone interact. energy: 0.358 local terms energy: -149.359992 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -50.905 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: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -556.803874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.803874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.477208 (E_RNA) where: Base-Base interactions energy: -417.697 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.001 local terms energy: -139.779125 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -561.715111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.715111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.987186 (E_RNA) where: Base-Base interactions energy: -414.826 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.000 local terms energy: -147.160755 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -47.577 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: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -543.954998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.954998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.331578 (E_RNA) where: Base-Base interactions energy: -410.848 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.414 local terms energy: -133.068860 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -610.751929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.751929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.960175 (E_RNA) where: Base-Base interactions energy: -456.097 where: short stacking energy: -179.212 Base-Backbone interact. energy: -0.002 local terms energy: -154.861274 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -603.168928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.168928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.301214 (E_RNA) where: Base-Base interactions energy: -438.679 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.043 local terms energy: -164.579647 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -599.299054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.299054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.610072 (E_RNA) where: Base-Base interactions energy: -440.877 where: short stacking energy: -171.852 Base-Backbone interact. energy: -0.004 local terms energy: -158.729555 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -592.517207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.517207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.697183 (E_RNA) where: Base-Base interactions energy: -445.060 where: short stacking energy: -169.718 Base-Backbone interact. energy: -0.001 local terms energy: -147.635929 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -48.837 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: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -595.640118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.640118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.770445 (E_RNA) where: Base-Base interactions energy: -432.188 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.002 local terms energy: -163.580133 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -51.375 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: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -568.564719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.564719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.996222 (E_RNA) where: Base-Base interactions energy: -424.548 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.290 local terms energy: -144.158864 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -49.755 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: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -568.371325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.371325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.984644 (E_RNA) where: Base-Base interactions energy: -408.102 where: short stacking energy: -157.625 Base-Backbone interact. energy: -0.018 local terms energy: -160.864168 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -547.634529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.634529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.932020 (E_RNA) where: Base-Base interactions energy: -428.653 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.159 local terms energy: -119.120322 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -553.624335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.624335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.207111 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.363 local terms energy: -130.230656 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -46.551 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: 316 Temperature: 1.350000 Total energy: -538.332629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.332629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.683950 (E_RNA) where: Base-Base interactions energy: -397.938 where: short stacking energy: -150.294 Base-Backbone interact. energy: -0.010 local terms energy: -141.941369 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -615.880079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.880079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.966413 (E_RNA) where: Base-Base interactions energy: -452.433 where: short stacking energy: -173.238 Base-Backbone interact. energy: -0.000 local terms energy: -163.532707 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -602.398490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.398490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.905480 (E_RNA) where: Base-Base interactions energy: -444.672 where: short stacking energy: -173.309 Base-Backbone interact. energy: -0.001 local terms energy: -158.231907 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -590.389916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.389916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.683726 (E_RNA) where: Base-Base interactions energy: -434.436 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.009 local terms energy: -156.238458 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -587.505991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.505991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.708178 (E_RNA) where: Base-Base interactions energy: -432.498 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.001 local terms energy: -155.209638 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -48.172 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: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -584.476072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.476072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.596484 (E_RNA) where: Base-Base interactions energy: -432.465 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.218 local terms energy: -151.914105 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -577.340778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.340778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.798419 (E_RNA) where: Base-Base interactions energy: -420.719 where: short stacking energy: -158.303 Base-Backbone interact. energy: -0.038 local terms energy: -157.040657 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -49.097 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: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -574.334849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.334849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.543583 (E_RNA) where: Base-Base interactions energy: -421.971 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.005 local terms energy: -152.567762 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -50.285 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: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -571.269744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.269744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.849827 (E_RNA) where: Base-Base interactions energy: -419.881 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.001 local terms energy: -151.967022 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -48.186 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: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -559.598608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.598608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.855793 (E_RNA) where: Base-Base interactions energy: -422.893 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.001 local terms energy: -136.961922 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -48.631 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: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -544.532207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.532207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.667076 (E_RNA) where: Base-Base interactions energy: -418.591 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.130 local terms energy: -125.946349 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -48.875 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: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -605.097571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.097571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.136868 (E_RNA) where: Base-Base interactions energy: -445.955 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.001 local terms energy: -159.181513 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -612.614227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.614227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.752085 (E_RNA) where: Base-Base interactions energy: -449.730 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.041 local terms energy: -162.980945 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -50.811 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: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -595.753786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.753786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.217475 (E_RNA) where: Base-Base interactions energy: -427.156 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.000 local terms energy: -169.061167 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -582.733924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.733924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.193497 (E_RNA) where: Base-Base interactions energy: -429.244 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.043 local terms energy: -153.907006 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -585.479319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.479319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.767643 (E_RNA) where: Base-Base interactions energy: -436.038 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.159 local terms energy: -149.570609 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -50.289 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: 318 Temperature: 1.150000 Total energy: -570.918834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.918834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.299518 (E_RNA) where: Base-Base interactions energy: -420.419 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.002 local terms energy: -150.878864 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -48.764 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: 318 Temperature: 1.200000 Total energy: -583.394799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.394799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.886085 (E_RNA) where: Base-Base interactions energy: -422.077 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.451 local terms energy: -161.357926 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -563.558334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.558334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.989048 (E_RNA) where: Base-Base interactions energy: -418.534 where: short stacking energy: -154.686 Base-Backbone interact. energy: 0.186 local terms energy: -145.641412 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -49.943 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: 318 Temperature: 1.300000 Total energy: -562.282930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.282930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.467625 (E_RNA) where: Base-Base interactions energy: -413.657 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.001 local terms energy: -148.809727 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -47.142 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: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -551.033725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.033725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.356730 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.002 local terms energy: -131.553747 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -615.261606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.261606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.441843 (E_RNA) where: Base-Base interactions energy: -441.461 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.001 local terms energy: -173.980745 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -607.968637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.968637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.061861 (E_RNA) where: Base-Base interactions energy: -443.024 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.000 local terms energy: -165.037358 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -50.207 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: 319 Temperature: 1.000000 Total energy: -597.720692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.720692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.063143 (E_RNA) where: Base-Base interactions energy: -437.915 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.001 local terms energy: -160.147103 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -51.102 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: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -592.141216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.141216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.296169 (E_RNA) where: Base-Base interactions energy: -441.461 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.002 local terms energy: -150.833545 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -573.509103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.509103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.891471 (E_RNA) where: Base-Base interactions energy: -423.145 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.306 local terms energy: -150.439844 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -585.576226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.576226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.827978 (E_RNA) where: Base-Base interactions energy: -438.904 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.001 local terms energy: -146.922957 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -49.782 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: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -562.187691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.187691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.602648 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.002 local terms energy: -137.844579 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -44.540 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: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -561.839761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.839761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.014373 (E_RNA) where: Base-Base interactions energy: -415.552 where: short stacking energy: -155.395 Base-Backbone interact. energy: -0.004 local terms energy: -146.459066 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -553.840668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.840668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.580604 (E_RNA) where: Base-Base interactions energy: -403.753 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.593 local terms energy: -150.234555 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -46.522 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: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -543.785549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.785549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.226162 (E_RNA) where: Base-Base interactions energy: -416.199 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.002 local terms energy: -128.025230 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -613.554126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.554126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.780799 (E_RNA) where: Base-Base interactions energy: -445.517 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.001 local terms energy: -168.262883 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -49.867 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: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -603.438968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.438968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.584889 (E_RNA) where: Base-Base interactions energy: -447.421 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.001 local terms energy: -157.993962 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -593.671387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.671387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.200967 (E_RNA) where: Base-Base interactions energy: -432.066 where: short stacking energy: -162.772 Base-Backbone interact. energy: 0.394 local terms energy: -162.528304 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -597.511740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.511740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.710197 (E_RNA) where: Base-Base interactions energy: -437.217 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.001 local terms energy: -160.492781 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -576.610402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.610402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.249867 (E_RNA) where: Base-Base interactions energy: -424.006 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.001 local terms energy: -153.243214 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -581.964728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.964728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.046477 (E_RNA) where: Base-Base interactions energy: -433.415 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.004 local terms energy: -148.627841 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -48.986 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: 320 Temperature: 1.200000 Total energy: -575.351850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.351850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.521174 (E_RNA) where: Base-Base interactions energy: -417.598 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.001 local terms energy: -157.922661 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -50.155 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: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -558.527333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.527333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.969070 (E_RNA) where: Base-Base interactions energy: -417.824 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.001 local terms energy: -141.143316 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -46.109 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: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -564.335510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.335510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.251831 (E_RNA) where: Base-Base interactions energy: -419.013 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.002 local terms energy: -146.237554 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -556.590819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.590819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.098745 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.171 local terms energy: -134.021867 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -608.667355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.667355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.832001 (E_RNA) where: Base-Base interactions energy: -444.532 where: short stacking energy: -173.890 Base-Backbone interact. energy: -0.005 local terms energy: -164.295098 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -50.104 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -602.668187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.668187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.857038 (E_RNA) where: Base-Base interactions energy: -449.399 where: short stacking energy: -177.734 Base-Backbone interact. energy: -0.004 local terms energy: -153.454162 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -49.741 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: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -596.656294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.656294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.829096 (E_RNA) where: Base-Base interactions energy: -446.315 where: short stacking energy: -173.424 Base-Backbone interact. energy: -0.001 local terms energy: -150.513055 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -592.430838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.430838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.662987 (E_RNA) where: Base-Base interactions energy: -430.842 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.000 local terms energy: -161.820149 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -46.523 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: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -579.828421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.828421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.859007 (E_RNA) where: Base-Base interactions energy: -426.355 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.280 local terms energy: -153.223829 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -601.114072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.114072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.123555 (E_RNA) where: Base-Base interactions energy: -443.811 where: short stacking energy: -171.522 Base-Backbone interact. energy: -0.001 local terms energy: -157.312167 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -49.829 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: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -565.354703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.354703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.476088 (E_RNA) where: Base-Base interactions energy: -430.090 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.002 local terms energy: -135.384140 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -47.441 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: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -572.007257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.007257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.478988 (E_RNA) where: Base-Base interactions energy: -426.594 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.486 local terms energy: -145.399385 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -49.869 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: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -548.553827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.553827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.749603 (E_RNA) where: Base-Base interactions energy: -408.058 where: short stacking energy: -152.360 Base-Backbone interact. energy: -0.203 local terms energy: -140.488238 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -46.846 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: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -548.673440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.673440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.284330 (E_RNA) where: Base-Base interactions energy: -408.962 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.413 local terms energy: -140.618224 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -610.527110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.527110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.988953 (E_RNA) where: Base-Base interactions energy: -444.550 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.001 local terms energy: -166.438062 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -49.167 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: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -608.695320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.695320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.848281 (E_RNA) where: Base-Base interactions energy: -447.953 where: short stacking energy: -174.465 Base-Backbone interact. energy: -0.001 local terms energy: -161.533710 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -602.407260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.407260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.839052 (E_RNA) where: Base-Base interactions energy: -441.987 where: short stacking energy: -174.674 Base-Backbone interact. energy: -0.002 local terms energy: -160.850418 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -590.446258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.446258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.598667 (E_RNA) where: Base-Base interactions energy: -429.417 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.084 local terms energy: -161.097852 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -584.437084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.437084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.656524 (E_RNA) where: Base-Base interactions energy: -434.750 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.001 local terms energy: -149.905425 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -47.717 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: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -580.468778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.468778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.034912 (E_RNA) where: Base-Base interactions energy: -418.590 where: short stacking energy: -152.281 Base-Backbone interact. energy: -0.001 local terms energy: -162.443772 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -49.103 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: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -560.519003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.519003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.148136 (E_RNA) where: Base-Base interactions energy: -421.578 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.025 local terms energy: -139.545319 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -49.753 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: 322 Temperature: 1.250000 Total energy: -571.859818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.859818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.305384 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.002 local terms energy: -153.327201 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -558.726303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.726303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.244167 (E_RNA) where: Base-Base interactions energy: -408.712 where: short stacking energy: -154.036 Base-Backbone interact. energy: -0.773 local terms energy: -149.758532 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -46.234 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: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -563.284972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.284972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.555486 (E_RNA) where: Base-Base interactions energy: -429.680 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.001 local terms energy: -133.874937 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -605.089956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.089956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.168083 (E_RNA) where: Base-Base interactions energy: -445.325 where: short stacking energy: -172.492 Base-Backbone interact. energy: -0.765 local terms energy: -159.078101 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -48.939 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: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -604.841132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.841132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.216764 (E_RNA) where: Base-Base interactions energy: -442.708 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.001 local terms energy: -162.507787 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -595.630577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.630577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.821963 (E_RNA) where: Base-Base interactions energy: -445.353 where: short stacking energy: -174.211 Base-Backbone interact. energy: -0.000 local terms energy: -150.468757 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -584.913430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.913430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.229539 (E_RNA) where: Base-Base interactions energy: -429.204 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.004 local terms energy: -156.021954 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -570.428605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.428605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.679913 (E_RNA) where: Base-Base interactions energy: -427.308 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.211 local terms energy: -143.991967 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -575.922183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.922183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.817748 (E_RNA) where: Base-Base interactions energy: -429.433 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.001 local terms energy: -147.384232 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -568.328748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.328748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.626617 (E_RNA) where: Base-Base interactions energy: -422.332 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.239 local terms energy: -146.055530 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -48.164 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: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -559.562731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.562731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.193976 (E_RNA) where: Base-Base interactions energy: -425.600 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.001 local terms energy: -134.592934 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -556.411512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.411512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.897123 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.123 local terms energy: -138.780197 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -48.286 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: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -546.046239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.046239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.285034 (E_RNA) where: Base-Base interactions energy: -412.185 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.049 local terms energy: -134.442584 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -616.705136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.705136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.827323 (E_RNA) where: Base-Base interactions energy: -441.631 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.001 local terms energy: -175.195136 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -51.660 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: 324 Temperature: 0.950000 Total energy: -606.936411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.936411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.133825 (E_RNA) where: Base-Base interactions energy: -443.095 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.000 local terms energy: -164.038462 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.930 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: 324 Temperature: 1.000000 Total energy: -603.889832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.889832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.099250 (E_RNA) where: Base-Base interactions energy: -442.538 where: short stacking energy: -173.914 Base-Backbone interact. energy: -0.028 local terms energy: -161.532590 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -50.108 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: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -591.431963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.431963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.703686 (E_RNA) where: Base-Base interactions energy: -442.945 where: short stacking energy: -168.312 Base-Backbone interact. energy: -0.124 local terms energy: -148.635048 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -49.916 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: 324 Temperature: 1.100000 Total energy: -582.393945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.393945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.922772 (E_RNA) where: Base-Base interactions energy: -431.338 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.280 local terms energy: -151.305567 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -48.587 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: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -571.379609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.379609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.646072 (E_RNA) where: Base-Base interactions energy: -429.501 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.024 local terms energy: -142.120820 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -562.293620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.293620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.571323 (E_RNA) where: Base-Base interactions energy: -427.564 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.020 local terms energy: -134.987741 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -568.851056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.851056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.203120 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.003 local terms energy: -141.264799 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -551.493604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.493604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.007067 (E_RNA) where: Base-Base interactions energy: -423.224 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.002 local terms energy: -129.169307 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -552.323326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.323326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.539129 (E_RNA) where: Base-Base interactions energy: -409.068 where: short stacking energy: -153.359 Base-Backbone interact. energy: -0.128 local terms energy: -143.343036 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -619.794008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.794008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.877559 (E_RNA) where: Base-Base interactions energy: -453.464 where: short stacking energy: -176.083 Base-Backbone interact. energy: -0.001 local terms energy: -166.412473 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -602.945682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.945682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.160044 (E_RNA) where: Base-Base interactions energy: -445.219 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.290 local terms energy: -157.650095 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -51.099 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: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -596.123927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.123927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.316521 (E_RNA) where: Base-Base interactions energy: -438.853 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.004 local terms energy: -157.660059 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -596.668940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.668940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.964676 (E_RNA) where: Base-Base interactions energy: -442.015 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.001 local terms energy: -154.947764 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -583.494705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.494705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.557563 (E_RNA) where: Base-Base interactions energy: -428.192 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.006 local terms energy: -155.635086 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.063 (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: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -579.293319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.293319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.542141 (E_RNA) where: Base-Base interactions energy: -419.296 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.000 local terms energy: -160.245783 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -51.047 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: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -564.865865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.865865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.044542 (E_RNA) where: Base-Base interactions energy: -408.973 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.043 local terms energy: -156.028478 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -45.798 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: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -559.215447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.215447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.551609 (E_RNA) where: Base-Base interactions energy: -427.653 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.041 local terms energy: -131.857632 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -558.179526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.179526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.767674 (E_RNA) where: Base-Base interactions energy: -414.285 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.331 local terms energy: -144.151947 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -49.573 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: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -542.143426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.143426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.624089 (E_RNA) where: Base-Base interactions energy: -411.327 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.043 local terms energy: -131.255020 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -609.376803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.376803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.638042 (E_RNA) where: Base-Base interactions energy: -446.547 where: short stacking energy: -171.378 Base-Backbone interact. energy: -0.280 local terms energy: -162.810644 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -52.110 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: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -604.811008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.811008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.080855 (E_RNA) where: Base-Base interactions energy: -436.433 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.005 local terms energy: -168.643497 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -49.245 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: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -598.018943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.018943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.106010 (E_RNA) where: Base-Base interactions energy: -431.396 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.126 local terms energy: -166.583963 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -591.911015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.911015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.187942 (E_RNA) where: Base-Base interactions energy: -429.512 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.001 local terms energy: -164.431875 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -588.736569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.736569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.959050 (E_RNA) where: Base-Base interactions energy: -432.173 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.023 local terms energy: -156.763210 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -578.766488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.766488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.288243 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.001 local terms energy: -148.903253 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -574.179407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.179407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.640239 (E_RNA) where: Base-Base interactions energy: -425.023 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.003 local terms energy: -149.614459 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -49.730 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: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -557.193577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.193577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.456700 (E_RNA) where: Base-Base interactions energy: -406.161 where: short stacking energy: -152.963 Base-Backbone interact. energy: -0.045 local terms energy: -151.250278 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -547.263468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.263468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.581957 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.043 local terms energy: -138.254527 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -537.309388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.309388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.708067 (E_RNA) where: Base-Base interactions energy: -406.247 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.018 local terms energy: -131.443698 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -605.249414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.249414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.482497 (E_RNA) where: Base-Base interactions energy: -443.186 where: short stacking energy: -172.557 Base-Backbone interact. energy: -0.003 local terms energy: -162.293860 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -52.348 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: 327 Temperature: 0.950000 Total energy: -605.325512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.325512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.444180 (E_RNA) where: Base-Base interactions energy: -446.498 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.157 local terms energy: -158.789630 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -49.436 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: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -603.226962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.226962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.316710 (E_RNA) where: Base-Base interactions energy: -439.674 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.212 local terms energy: -163.431446 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -591.392862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.392862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.501741 (E_RNA) where: Base-Base interactions energy: -438.290 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.001 local terms energy: -153.209875 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -584.043781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.043781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.760967 (E_RNA) where: Base-Base interactions energy: -423.369 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.004 local terms energy: -161.433492 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -563.312078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.312078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.455250 (E_RNA) where: Base-Base interactions energy: -420.911 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.290 local terms energy: -142.253930 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -47.788 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: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -570.285689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.285689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.540381 (E_RNA) where: Base-Base interactions energy: -420.568 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.253 local terms energy: -149.719664 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -561.136975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.136975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.520301 (E_RNA) where: Base-Base interactions energy: -420.458 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.127 local terms energy: -140.935708 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -550.270296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.270296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.409162 (E_RNA) where: Base-Base interactions energy: -416.399 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.230 local terms energy: -133.780011 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -46.822 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: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -534.144244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.144244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.466942 (E_RNA) where: Base-Base interactions energy: -401.010 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.426 local terms energy: -133.030779 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -608.542828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.542828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.826086 (E_RNA) where: Base-Base interactions energy: -445.226 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.000 local terms energy: -163.599234 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -603.740558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.740558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.822395 (E_RNA) where: Base-Base interactions energy: -441.589 where: short stacking energy: -171.469 Base-Backbone interact. energy: 0.073 local terms energy: -162.306181 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -50.623 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: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -609.035945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.035945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.158862 (E_RNA) where: Base-Base interactions energy: -448.455 where: short stacking energy: -173.533 Base-Backbone interact. energy: -0.002 local terms energy: -160.702368 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -588.467801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.467801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.846259 (E_RNA) where: Base-Base interactions energy: -442.928 where: short stacking energy: -171.747 Base-Backbone interact. energy: -0.173 local terms energy: -146.298850 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -594.614816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.614816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.952000 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.001 local terms energy: -164.100407 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -560.192104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.192104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.494904 (E_RNA) where: Base-Base interactions energy: -411.622 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.001 local terms energy: -148.872019 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -571.238086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.238086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.674963 (E_RNA) where: Base-Base interactions energy: -429.737 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.002 local terms energy: -141.935520 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -50.340 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: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -577.493666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.493666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.946217 (E_RNA) where: Base-Base interactions energy: -424.534 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.591 local terms energy: -153.187847 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -540.900200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.900200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.467161 (E_RNA) where: Base-Base interactions energy: -400.581 where: short stacking energy: -151.716 Base-Backbone interact. energy: -0.029 local terms energy: -140.856948 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -550.868440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.868440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.309396 (E_RNA) where: Base-Base interactions energy: -408.449 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.071 local terms energy: -142.790051 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -609.350863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.350863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.538446 (E_RNA) where: Base-Base interactions energy: -441.575 where: short stacking energy: -173.890 Base-Backbone interact. energy: -0.004 local terms energy: -167.959383 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -601.162138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.162138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.480239 (E_RNA) where: Base-Base interactions energy: -442.737 where: short stacking energy: -172.038 Base-Backbone interact. energy: 1.056 local terms energy: -159.799184 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -596.571459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.571459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.978117 (E_RNA) where: Base-Base interactions energy: -434.248 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.001 local terms energy: -162.729233 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -50.232 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: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -595.638512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.638512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.906701 (E_RNA) where: Base-Base interactions energy: -441.146 where: short stacking energy: -170.933 Base-Backbone interact. energy: -0.000 local terms energy: -156.896076 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -580.574675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.574675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.704269 (E_RNA) where: Base-Base interactions energy: -435.360 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.073 local terms energy: -145.490018 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -566.514323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.514323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.762996 (E_RNA) where: Base-Base interactions energy: -418.119 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.157 local terms energy: -148.486901 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -46.715 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: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -569.649895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.649895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.864235 (E_RNA) where: Base-Base interactions energy: -421.218 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.001 local terms energy: -148.645522 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -48.341 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: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -567.492671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.492671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.946089 (E_RNA) where: Base-Base interactions energy: -418.228 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.012 local terms energy: -149.891267 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -550.037454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.037454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.285104 (E_RNA) where: Base-Base interactions energy: -410.585 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.001 local terms energy: -139.698635 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -555.533812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.533812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.017110 (E_RNA) where: Base-Base interactions energy: -409.004 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.004 local terms energy: -147.009021 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -616.016388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.016388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.083550 (E_RNA) where: Base-Base interactions energy: -445.599 where: short stacking energy: -173.080 Base-Backbone interact. energy: -0.001 local terms energy: -170.483571 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -599.020218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.020218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.361178 (E_RNA) where: Base-Base interactions energy: -444.256 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.001 local terms energy: -155.104138 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -50.019 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: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -597.222033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.222033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.552037 (E_RNA) where: Base-Base interactions energy: -438.130 where: short stacking energy: -173.142 Base-Backbone interact. energy: -0.004 local terms energy: -159.607329 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -589.899346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.899346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.253013 (E_RNA) where: Base-Base interactions energy: -431.180 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.289 local terms energy: -158.783743 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -588.014571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.014571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.224855 (E_RNA) where: Base-Base interactions energy: -429.368 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.239 local terms energy: -158.617581 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -49.769 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: 330 Temperature: 1.150000 Total energy: -578.626114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.626114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.719630 (E_RNA) where: Base-Base interactions energy: -426.924 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.001 local terms energy: -151.995223 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -573.623273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.623273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.893432 (E_RNA) where: Base-Base interactions energy: -413.387 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.465 local terms energy: -160.041387 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -566.176049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.176049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.410716 (E_RNA) where: Base-Base interactions energy: -416.241 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.001 local terms energy: -150.168909 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -557.249680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.249680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.425123 (E_RNA) where: Base-Base interactions energy: -402.259 where: short stacking energy: -153.614 Base-Backbone interact. energy: -0.082 local terms energy: -155.083765 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -47.826 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: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -561.748808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.748808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.898133 (E_RNA) where: Base-Base interactions energy: -418.884 where: short stacking energy: -153.950 Base-Backbone interact. energy: -1.279 local terms energy: -141.735459 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -50.879 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: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -604.118291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.118291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.484281 (E_RNA) where: Base-Base interactions energy: -441.939 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.280 local terms energy: -162.265520 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -603.053115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.053115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.250693 (E_RNA) where: Base-Base interactions energy: -444.486 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.125 local terms energy: -158.640080 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -603.289831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.289831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.563805 (E_RNA) where: Base-Base interactions energy: -446.402 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.000 local terms energy: -157.160976 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -589.849782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.849782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.204289 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -165.497 Base-Backbone interact. energy: -0.001 local terms energy: -156.668779 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -48.820 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: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -585.522048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.522048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.625073 (E_RNA) where: Base-Base interactions energy: -425.564 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.004 local terms energy: -160.057609 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -576.077740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.077740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.254597 (E_RNA) where: Base-Base interactions energy: -426.753 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.082 local terms energy: -151.440894 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -565.989646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.989646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.439695 (E_RNA) where: Base-Base interactions energy: -416.709 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.001 local terms energy: -149.729549 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -48.876 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: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -558.035373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.035373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.107721 (E_RNA) where: Base-Base interactions energy: -407.441 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.131 local terms energy: -150.536159 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -546.058639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.058639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.189448 (E_RNA) where: Base-Base interactions energy: -416.015 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.003 local terms energy: -130.171892 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -553.438534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.438534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.657459 (E_RNA) where: Base-Base interactions energy: -409.772 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.005 local terms energy: -144.296724 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -23.986 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: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -613.576985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.576985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.848608 (E_RNA) where: Base-Base interactions energy: -442.105 where: short stacking energy: -172.650 Base-Backbone interact. energy: -0.043 local terms energy: -171.792568 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.272 (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: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -603.826605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.826605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.956681 (E_RNA) where: Base-Base interactions energy: -443.367 where: short stacking energy: -174.264 Base-Backbone interact. energy: -0.001 local terms energy: -161.716108 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -597.375302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.375302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.695819 (E_RNA) where: Base-Base interactions energy: -429.767 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.414 local terms energy: -167.514759 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -601.641560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.641560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.848618 (E_RNA) where: Base-Base interactions energy: -438.783 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.001 local terms energy: -163.065284 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -588.585385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.585385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.878913 (E_RNA) where: Base-Base interactions energy: -425.436 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.003 local terms energy: -163.439473 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -583.452449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.452449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.093729 (E_RNA) where: Base-Base interactions energy: -433.944 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.042 local terms energy: -150.832494 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -574.641632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.641632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.942511 (E_RNA) where: Base-Base interactions energy: -421.192 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.284 local terms energy: -153.465855 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -52.160 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: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -556.349964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.349964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.475229 (E_RNA) where: Base-Base interactions energy: -414.947 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.002 local terms energy: -142.836131 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -551.893375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.893375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.151742 (E_RNA) where: Base-Base interactions energy: -417.028 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.021 local terms energy: -135.572744 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -551.850633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.850633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.343580 (E_RNA) where: Base-Base interactions energy: -410.676 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.080 local terms energy: -141.587384 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -49.125 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: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -617.647832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.647832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.870048 (E_RNA) where: Base-Base interactions energy: -452.608 where: short stacking energy: -174.772 Base-Backbone interact. energy: -0.002 local terms energy: -165.760066 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -612.723386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.723386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.051884 (E_RNA) where: Base-Base interactions energy: -442.206 where: short stacking energy: -174.733 Base-Backbone interact. energy: -0.004 local terms energy: -170.842053 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -595.924537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.924537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.201935 (E_RNA) where: Base-Base interactions energy: -433.011 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.041 local terms energy: -164.117013 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -593.888347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.888347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.116200 (E_RNA) where: Base-Base interactions energy: -433.660 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.002 local terms energy: -160.453872 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -591.151580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.151580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.190970 (E_RNA) where: Base-Base interactions energy: -432.918 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.001 local terms energy: -158.271662 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -46.577 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: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -572.592025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.592025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.920284 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.001 local terms energy: -151.144293 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -48.592 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: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -578.015418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.015418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.340974 (E_RNA) where: Base-Base interactions energy: -428.342 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.439 local terms energy: -149.560169 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -48.909 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: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -553.695648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.695648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.938190 (E_RNA) where: Base-Base interactions energy: -423.611 where: short stacking energy: -158.269 Base-Backbone interact. energy: 0.515 local terms energy: -131.005673 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -552.116980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.116980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.585651 (E_RNA) where: Base-Base interactions energy: -403.801 where: short stacking energy: -150.775 Base-Backbone interact. energy: -0.002 local terms energy: -148.782884 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -48.901 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: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -547.502399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.502399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.870713 (E_RNA) where: Base-Base interactions energy: -398.784 where: short stacking energy: -149.442 Base-Backbone interact. energy: -0.000 local terms energy: -149.085891 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -614.986062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.986062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.139193 (E_RNA) where: Base-Base interactions energy: -450.607 where: short stacking energy: -174.307 Base-Backbone interact. energy: -0.002 local terms energy: -164.530261 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -610.954759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.954759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.196607 (E_RNA) where: Base-Base interactions energy: -447.121 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.212 local terms energy: -163.862995 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.269 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: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -609.624735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.624735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.967830 (E_RNA) where: Base-Base interactions energy: -440.913 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.001 local terms energy: -169.053554 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -53.089 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: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -584.591355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.591355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.164054 (E_RNA) where: Base-Base interactions energy: -431.844 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.017 local terms energy: -153.303617 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -599.488449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.488449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.591705 (E_RNA) where: Base-Base interactions energy: -432.371 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.003 local terms energy: -167.217779 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -50.418 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: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -573.272601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.272601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.403774 (E_RNA) where: Base-Base interactions energy: -427.093 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.003 local terms energy: -146.308360 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -48.322 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: 334 Temperature: 1.200000 Total energy: -561.151519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.151519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.335753 (E_RNA) where: Base-Base interactions energy: -410.018 where: short stacking energy: -156.699 Base-Backbone interact. energy: -0.056 local terms energy: -151.957930 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -563.267218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.267218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.424323 (E_RNA) where: Base-Base interactions energy: -417.880 where: short stacking energy: -155.856 Base-Backbone interact. energy: -0.001 local terms energy: -145.774560 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -559.066228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.066228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.291035 (E_RNA) where: Base-Base interactions energy: -418.223 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.013 local terms energy: -141.054519 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -544.602069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.602069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.097674 (E_RNA) where: Base-Base interactions energy: -411.866 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.124 local terms energy: -133.108135 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -614.656240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.656240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.680631 (E_RNA) where: Base-Base interactions energy: -442.680 where: short stacking energy: -171.250 Base-Backbone interact. energy: -0.003 local terms energy: -171.997247 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -51.697 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: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -603.610231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.610231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.220895 (E_RNA) where: Base-Base interactions energy: -437.794 where: short stacking energy: -173.779 Base-Backbone interact. energy: -0.001 local terms energy: -166.426160 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -50.432 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: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -606.760811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.760811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.881582 (E_RNA) where: Base-Base interactions energy: -438.660 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.239 local terms energy: -167.983095 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -51.505 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: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -601.265691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.265691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.611721 (E_RNA) where: Base-Base interactions energy: -443.878 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.004 local terms energy: -157.809812 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -593.164119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.164119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.316987 (E_RNA) where: Base-Base interactions energy: -435.467 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.000 local terms energy: -157.849222 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -572.795496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.795496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.207733 (E_RNA) where: Base-Base interactions energy: -422.956 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.049 local terms energy: -150.202667 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -573.011588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.011588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.579620 (E_RNA) where: Base-Base interactions energy: -424.899 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.002 local terms energy: -148.678419 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -556.774726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.774726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.203051 (E_RNA) where: Base-Base interactions energy: -416.358 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.002 local terms energy: -141.695308 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -569.875360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.875360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.054527 (E_RNA) where: Base-Base interactions energy: -415.606 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.002 local terms energy: -154.446519 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -556.062924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.062924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.695328 (E_RNA) where: Base-Base interactions energy: -406.293 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.018 local terms energy: -150.384947 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -48.727 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: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -602.253789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.253789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.471817 (E_RNA) where: Base-Base interactions energy: -442.581 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.124 local terms energy: -159.766614 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -601.798389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.798389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.914644 (E_RNA) where: Base-Base interactions energy: -444.270 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.013 local terms energy: -158.620388 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -608.973346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.973346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.351880 (E_RNA) where: Base-Base interactions energy: -442.736 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.005 local terms energy: -166.611580 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -50.039 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: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -581.832632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.832632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.033062 (E_RNA) where: Base-Base interactions energy: -426.789 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.001 local terms energy: -155.243136 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -584.528020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.528020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.104035 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.016 local terms energy: -154.529921 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -578.372878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.372878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.624399 (E_RNA) where: Base-Base interactions energy: -422.929 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.001 local terms energy: -155.695265 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -48.646 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: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -576.572773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.572773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.925558 (E_RNA) where: Base-Base interactions energy: -430.747 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.001 local terms energy: -146.177582 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -555.068519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.068519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.425137 (E_RNA) where: Base-Base interactions energy: -415.274 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.003 local terms energy: -140.148551 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -565.253464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.253464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.801164 (E_RNA) where: Base-Base interactions energy: -416.204 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.008 local terms energy: -149.588337 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -47.996 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: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -554.975724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.975724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.514679 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.004 local terms energy: -137.562219 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -610.117963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.117963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.508489 (E_RNA) where: Base-Base interactions energy: -454.064 where: short stacking energy: -175.609 Base-Backbone interact. energy: -0.240 local terms energy: -156.204457 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -605.928975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.928975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.050554 (E_RNA) where: Base-Base interactions energy: -445.116 where: short stacking energy: -170.804 Base-Backbone interact. energy: -0.002 local terms energy: -161.357036 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -601.669034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.669034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.979208 (E_RNA) where: Base-Base interactions energy: -441.154 where: short stacking energy: -174.750 Base-Backbone interact. energy: -0.291 local terms energy: -160.534008 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -52.259 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: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -595.343078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.343078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.469140 (E_RNA) where: Base-Base interactions energy: -436.297 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.005 local terms energy: -159.772907 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -581.050721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.050721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.457283 (E_RNA) where: Base-Base interactions energy: -424.564 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.001 local terms energy: -156.892254 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -48.594 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: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -585.021351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.021351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.458629 (E_RNA) where: Base-Base interactions energy: -431.441 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.043 local terms energy: -153.974777 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -50.130 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: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -571.275647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.275647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.753966 (E_RNA) where: Base-Base interactions energy: -420.814 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.042 local terms energy: -150.897288 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -49.951 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: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -558.405295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.405295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.030101 (E_RNA) where: Base-Base interactions energy: -414.616 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.211 local terms energy: -144.203265 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -46.020 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: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -546.379512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.379512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.146647 (E_RNA) where: Base-Base interactions energy: -405.287 where: short stacking energy: -152.976 Base-Backbone interact. energy: -0.045 local terms energy: -141.948944 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -548.694430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.694430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.467666 (E_RNA) where: Base-Base interactions energy: -412.181 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.123 local terms energy: -137.163611 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -609.264525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.264525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.614065 (E_RNA) where: Base-Base interactions energy: -441.437 where: short stacking energy: -172.849 Base-Backbone interact. energy: -0.045 local terms energy: -168.131873 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -51.803 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: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -605.099570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.099570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.448683 (E_RNA) where: Base-Base interactions energy: -439.801 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.000 local terms energy: -165.647521 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -50.952 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: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -599.410871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.410871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.913674 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.041 local terms energy: -164.618260 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -598.642695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.642695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.910479 (E_RNA) where: Base-Base interactions energy: -431.521 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.041 local terms energy: -167.348227 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -51.864 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: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -578.662505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.662505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.975896 (E_RNA) where: Base-Base interactions energy: -431.804 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.001 local terms energy: -147.170754 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -575.633525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.633525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.146459 (E_RNA) where: Base-Base interactions energy: -423.826 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.576 local terms energy: -151.743696 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -576.611345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.611345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.772775 (E_RNA) where: Base-Base interactions energy: -425.629 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.042 local terms energy: -151.101297 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -47.437 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: 338 Temperature: 1.250000 Total energy: -563.530239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.530239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.619779 (E_RNA) where: Base-Base interactions energy: -418.815 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.183 local terms energy: -144.621746 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -46.182 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: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -545.731046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.731046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.314038 (E_RNA) where: Base-Base interactions energy: -405.737 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.011 local terms energy: -140.566749 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -47.842 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: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -541.389662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.389662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.593967 (E_RNA) where: Base-Base interactions energy: -406.633 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.243 local terms energy: -134.718474 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -618.300862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.300862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.580608 (E_RNA) where: Base-Base interactions energy: -452.365 where: short stacking energy: -178.092 Base-Backbone interact. energy: -0.238 local terms energy: -165.977491 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -51.484 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: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -603.301494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.301494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.462882 (E_RNA) where: Base-Base interactions energy: -440.847 where: short stacking energy: -170.138 Base-Backbone interact. energy: -0.014 local terms energy: -162.601667 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -601.110832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.110832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.473848 (E_RNA) where: Base-Base interactions energy: -443.440 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.211 local terms energy: -157.822628 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -586.685433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.685433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.340701 (E_RNA) where: Base-Base interactions energy: -428.786 where: short stacking energy: -171.517 Base-Backbone interact. energy: -0.045 local terms energy: -158.509494 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -584.344087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.344087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.586982 (E_RNA) where: Base-Base interactions energy: -429.758 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.001 local terms energy: -154.840435 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -579.549010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.549010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.752983 (E_RNA) where: Base-Base interactions energy: -434.912 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.007 local terms energy: -144.834638 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -572.723425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.723425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.233564 (E_RNA) where: Base-Base interactions energy: -421.283 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.001 local terms energy: -151.949699 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -568.308657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.308657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.531962 (E_RNA) where: Base-Base interactions energy: -421.524 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.012 local terms energy: -146.996141 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -49.372 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: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -561.739272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.739272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.251286 (E_RNA) where: Base-Base interactions energy: -415.616 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.002 local terms energy: -146.633743 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -543.780201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.780201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.039158 (E_RNA) where: Base-Base interactions energy: -410.267 where: short stacking energy: -155.413 Base-Backbone interact. energy: -0.009 local terms energy: -133.763315 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -47.301 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: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -613.154100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.154100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.314416 (E_RNA) where: Base-Base interactions energy: -443.957 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.002 local terms energy: -169.355738 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -610.652337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.652337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.007935 (E_RNA) where: Base-Base interactions energy: -442.811 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.241 local terms energy: -168.199528 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -594.659942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.659942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.840481 (E_RNA) where: Base-Base interactions energy: -438.474 where: short stacking energy: -170.277 Base-Backbone interact. energy: -0.004 local terms energy: -156.362808 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -586.278603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.278603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.375315 (E_RNA) where: Base-Base interactions energy: -429.137 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.000 local terms energy: -157.238405 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -589.660038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.660038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.001808 (E_RNA) where: Base-Base interactions energy: -433.003 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.001 local terms energy: -156.998198 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -570.531843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.531843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.698887 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.012 local terms energy: -144.139181 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -569.286173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.286173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.662808 (E_RNA) where: Base-Base interactions energy: -417.529 where: short stacking energy: -153.693 Base-Backbone interact. energy: -0.004 local terms energy: -152.130332 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -52.774 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: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -560.871600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.871600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.344494 (E_RNA) where: Base-Base interactions energy: -418.679 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.001 local terms energy: -142.664561 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -556.866838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.866838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.161291 (E_RNA) where: Base-Base interactions energy: -416.712 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.003 local terms energy: -140.446302 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -544.129782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.129782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.593432 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -155.818 Base-Backbone interact. energy: -0.591 local terms energy: -126.220804 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -614.377946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.377946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.468104 (E_RNA) where: Base-Base interactions energy: -450.275 where: short stacking energy: -174.861 Base-Backbone interact. energy: -0.001 local terms energy: -164.192614 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -606.771163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.771163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.005836 (E_RNA) where: Base-Base interactions energy: -444.549 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.001 local terms energy: -162.455650 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -595.442335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.442335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.706017 (E_RNA) where: Base-Base interactions energy: -438.341 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.007 local terms energy: -157.358634 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -588.744220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.744220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.189721 (E_RNA) where: Base-Base interactions energy: -431.306 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.001 local terms energy: -157.882681 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -578.023930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.023930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.666988 (E_RNA) where: Base-Base interactions energy: -432.167 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.009 local terms energy: -146.491397 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -575.826617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.826617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.036428 (E_RNA) where: Base-Base interactions energy: -424.577 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.001 local terms energy: -151.458323 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -48.191 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: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -575.146641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.146641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.463515 (E_RNA) where: Base-Base interactions energy: -422.501 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.001 local terms energy: -152.961486 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -563.787003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.787003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.306050 (E_RNA) where: Base-Base interactions energy: -423.491 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.283 local terms energy: -141.830489 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -559.751759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.751759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.093638 (E_RNA) where: Base-Base interactions energy: -401.678 where: short stacking energy: -154.421 Base-Backbone interact. energy: -0.000 local terms energy: -158.415640 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -548.746781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.746781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.127769 (E_RNA) where: Base-Base interactions energy: -396.932 where: short stacking energy: -151.055 Base-Backbone interact. energy: -0.008 local terms energy: -152.187270 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -612.653785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.653785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.091888 (E_RNA) where: Base-Base interactions energy: -446.133 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.000 local terms energy: -166.958058 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -50.493 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: 342 Temperature: 0.950000 Total energy: -608.292839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.292839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.472568 (E_RNA) where: Base-Base interactions energy: -441.620 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.264 local terms energy: -166.588182 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -51.492 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: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -606.717754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.717754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.899011 (E_RNA) where: Base-Base interactions energy: -443.969 where: short stacking energy: -171.814 Base-Backbone interact. energy: -0.157 local terms energy: -162.772996 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -600.119896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.119896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253920 (E_RNA) where: Base-Base interactions energy: -431.296 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.007 local terms energy: -168.950106 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -586.795600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.795600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.060284 (E_RNA) where: Base-Base interactions energy: -434.732 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.002 local terms energy: -152.326292 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -581.351393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.351393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.797386 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.001 local terms energy: -155.702154 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -566.995183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.995183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.009945 (E_RNA) where: Base-Base interactions energy: -428.918 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.445 local terms energy: -137.646783 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -46.345 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: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -572.882746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.882746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.137080 (E_RNA) where: Base-Base interactions energy: -421.104 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.122 local terms energy: -151.911118 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -558.627875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.627875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.042018 (E_RNA) where: Base-Base interactions energy: -399.307 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.005 local terms energy: -159.729746 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -47.415 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: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -540.837387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.837387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.467191 (E_RNA) where: Base-Base interactions energy: -409.279 where: short stacking energy: -153.756 Base-Backbone interact. energy: -0.001 local terms energy: -132.187534 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -46.850 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: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -614.132669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.132669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.457276 (E_RNA) where: Base-Base interactions energy: -445.231 where: short stacking energy: -175.392 Base-Backbone interact. energy: -0.001 local terms energy: -169.226004 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -600.401343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.401343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.661565 (E_RNA) where: Base-Base interactions energy: -443.395 where: short stacking energy: -174.290 Base-Backbone interact. energy: -0.041 local terms energy: -157.225265 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -598.120934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.120934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.304297 (E_RNA) where: Base-Base interactions energy: -442.532 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.001 local terms energy: -155.771339 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -50.610 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: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -595.237213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.237213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.916904 (E_RNA) where: Base-Base interactions energy: -440.455 where: short stacking energy: -172.462 Base-Backbone interact. energy: -0.479 local terms energy: -154.982678 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -51.189 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: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -581.553008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.553008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.835509 (E_RNA) where: Base-Base interactions energy: -421.345 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.001 local terms energy: -160.488827 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -50.079 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: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -565.307907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.307907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.469489 (E_RNA) where: Base-Base interactions energy: -415.301 where: short stacking energy: -154.892 Base-Backbone interact. energy: -0.416 local terms energy: -149.752359 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -571.917467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.917467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.285804 (E_RNA) where: Base-Base interactions energy: -424.225 where: short stacking energy: -165.057 Base-Backbone interact. energy: 0.467 local terms energy: -148.527850 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -564.681364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.681364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.997401 (E_RNA) where: Base-Base interactions energy: -407.103 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.007 local terms energy: -157.887466 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -48.304 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: 343 Temperature: 1.300000 Total energy: -561.982601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.982601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.263449 (E_RNA) where: Base-Base interactions energy: -417.144 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.065 local terms energy: -145.574124 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -551.313489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.313489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.814015 (E_RNA) where: Base-Base interactions energy: -412.007 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.577 local terms energy: -139.230053 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -45.167 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: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -613.414561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.414561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.584545 (E_RNA) where: Base-Base interactions energy: -448.653 where: short stacking energy: -174.335 Base-Backbone interact. energy: -0.001 local terms energy: -164.931288 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -49.580 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: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -605.435736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.435736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.727184 (E_RNA) where: Base-Base interactions energy: -438.105 where: short stacking energy: -171.825 Base-Backbone interact. energy: -0.002 local terms energy: -167.621105 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -50.331 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: 344 Temperature: 1.000000 Total energy: -593.683922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.683922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.001248 (E_RNA) where: Base-Base interactions energy: -433.622 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.006 local terms energy: -160.372464 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -597.728691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.728691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.765688 (E_RNA) where: Base-Base interactions energy: -444.824 where: short stacking energy: -173.514 Base-Backbone interact. energy: -0.001 local terms energy: -152.940634 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -49.179 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: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -575.906606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.906606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.135995 (E_RNA) where: Base-Base interactions energy: -440.156 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.165 local terms energy: -135.814972 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -48.726 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: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -579.945444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.945444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.187121 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -163.033 Base-Backbone interact. energy: -0.002 local terms energy: -154.015876 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -570.211171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.211171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.599335 (E_RNA) where: Base-Base interactions energy: -425.184 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.042 local terms energy: -145.373149 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -50.082 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: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -559.378858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.378858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.848010 (E_RNA) where: Base-Base interactions energy: -408.097 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.029 local terms energy: -151.722301 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -560.271944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.271944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.786518 (E_RNA) where: Base-Base interactions energy: -407.868 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.487 local terms energy: -152.430677 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -556.751992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.751992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.110865 (E_RNA) where: Base-Base interactions energy: -415.493 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.051 local terms energy: -143.338404 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -613.965467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.965467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.154908 (E_RNA) where: Base-Base interactions energy: -446.865 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.044 local terms energy: -167.246012 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -607.184484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.184484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.501003 (E_RNA) where: Base-Base interactions energy: -452.399 where: short stacking energy: -172.060 Base-Backbone interact. energy: 0.180 local terms energy: -155.281308 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -51.666 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: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -590.162531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.162531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.287619 (E_RNA) where: Base-Base interactions energy: -433.256 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.001 local terms energy: -157.030504 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -50.787 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: 345 Temperature: 1.050000 Total energy: -593.305619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.305619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.603788 (E_RNA) where: Base-Base interactions energy: -433.283 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.005 local terms energy: -160.315940 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -573.096279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.096279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.312245 (E_RNA) where: Base-Base interactions energy: -431.775 where: short stacking energy: -163.311 Base-Backbone interact. energy: 0.969 local terms energy: -142.506039 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -49.349 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: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -575.916039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.916039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.466852 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.000 local terms energy: -155.871577 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -574.009110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.009110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.613605 (E_RNA) where: Base-Base interactions energy: -428.208 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.010 local terms energy: -146.395951 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -563.934203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.934203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.351508 (E_RNA) where: Base-Base interactions energy: -414.970 where: short stacking energy: -156.549 Base-Backbone interact. energy: -0.002 local terms energy: -149.379646 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -573.629938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.629938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.053099 (E_RNA) where: Base-Base interactions energy: -433.235 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.216 local terms energy: -140.602623 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -48.115 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: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -549.886968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.886968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.144301 (E_RNA) where: Base-Base interactions energy: -415.825 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.005 local terms energy: -136.231219 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -610.885940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.885940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.027928 (E_RNA) where: Base-Base interactions energy: -450.773 where: short stacking energy: -172.731 Base-Backbone interact. energy: -0.007 local terms energy: -160.247555 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -598.989945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.989945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.126275 (E_RNA) where: Base-Base interactions energy: -435.553 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.003 local terms energy: -163.570473 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -52.671 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -606.507818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.507818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.680544 (E_RNA) where: Base-Base interactions energy: -448.537 where: short stacking energy: -172.576 Base-Backbone interact. energy: -0.122 local terms energy: -158.022318 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -590.690042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.690042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.865201 (E_RNA) where: Base-Base interactions energy: -436.677 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.002 local terms energy: -154.186508 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -589.042615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.042615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.220573 (E_RNA) where: Base-Base interactions energy: -429.705 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.008 local terms energy: -159.507809 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -50.729 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: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -565.401743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.401743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.615762 (E_RNA) where: Base-Base interactions energy: -427.555 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.012 local terms energy: -138.825260 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -577.358570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.358570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.726483 (E_RNA) where: Base-Base interactions energy: -420.796 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.001 local terms energy: -156.929908 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -555.502209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.502209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.910747 (E_RNA) where: Base-Base interactions energy: -412.990 where: short stacking energy: -156.772 Base-Backbone interact. energy: -0.290 local terms energy: -142.630605 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -554.065106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.065106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.381241 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.047 local terms energy: -138.221820 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -556.056002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.056002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.389881 (E_RNA) where: Base-Base interactions energy: -418.349 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.003 local terms energy: -138.038365 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -48.093 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: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -609.003750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.003750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.251797 (E_RNA) where: Base-Base interactions energy: -438.412 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.002 local terms energy: -170.838001 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -601.964650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.964650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.462452 (E_RNA) where: Base-Base interactions energy: -443.916 where: short stacking energy: -173.742 Base-Backbone interact. energy: -0.241 local terms energy: -158.305417 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -605.836822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.836822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.369197 (E_RNA) where: Base-Base interactions energy: -439.905 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.042 local terms energy: -166.421698 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -593.993407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.993407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.357264 (E_RNA) where: Base-Base interactions energy: -437.245 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.000 local terms energy: -157.112462 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -585.205570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.205570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.624879 (E_RNA) where: Base-Base interactions energy: -423.703 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.593 local terms energy: -161.329317 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -49.342 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: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -582.380368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.380368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.016284 (E_RNA) where: Base-Base interactions energy: -424.546 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.000 local terms energy: -158.469765 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -568.881230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.881230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.077001 (E_RNA) where: Base-Base interactions energy: -428.366 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.291 local terms energy: -142.462560 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -559.240984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.240984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.628241 (E_RNA) where: Base-Base interactions energy: -411.865 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.123 local terms energy: -147.639973 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -49.299 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: 347 Temperature: 1.300000 Total energy: -539.535670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.535670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.025199 (E_RNA) where: Base-Base interactions energy: -399.903 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.283 local terms energy: -139.966329 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -553.623606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.623606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.378967 (E_RNA) where: Base-Base interactions energy: -404.039 where: short stacking energy: -151.604 Base-Backbone interact. energy: -0.041 local terms energy: -150.299167 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -607.622714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.622714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.263120 (E_RNA) where: Base-Base interactions energy: -438.338 where: short stacking energy: -172.038 Base-Backbone interact. energy: -0.001 local terms energy: -169.923921 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -606.924412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.924412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.072328 (E_RNA) where: Base-Base interactions energy: -440.291 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.002 local terms energy: -166.779470 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -48.453 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: 348 Temperature: 1.000000 Total energy: -600.720275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.720275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.771127 (E_RNA) where: Base-Base interactions energy: -446.639 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.042 local terms energy: -154.089975 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -50.028 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: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -587.583559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.583559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.843049 (E_RNA) where: Base-Base interactions energy: -433.686 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.024 local terms energy: -154.133504 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -48.381 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: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -588.682232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.682232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.054602 (E_RNA) where: Base-Base interactions energy: -425.954 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.000 local terms energy: -163.100227 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -49.881 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: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -580.005052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.005052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.563283 (E_RNA) where: Base-Base interactions energy: -422.736 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.002 local terms energy: -158.015877 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -566.177190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.177190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.274248 (E_RNA) where: Base-Base interactions energy: -423.534 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.002 local terms energy: -142.737820 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -46.735 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: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -549.916074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.916074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.043531 (E_RNA) where: Base-Base interactions energy: -402.354 where: short stacking energy: -151.075 Base-Backbone interact. energy: -0.002 local terms energy: -148.021729 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -556.593051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.593051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.159291 (E_RNA) where: Base-Base interactions energy: -413.220 where: short stacking energy: -155.564 Base-Backbone interact. energy: -0.003 local terms energy: -146.472890 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -550.472091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.472091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.782964 (E_RNA) where: Base-Base interactions energy: -410.484 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.011 local terms energy: -140.428362 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -601.195963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.195963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.512881 (E_RNA) where: Base-Base interactions energy: -436.599 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.044 local terms energy: -164.870616 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -50.482 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: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -603.262124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.262124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.318232 (E_RNA) where: Base-Base interactions energy: -441.133 where: short stacking energy: -172.019 Base-Backbone interact. energy: -0.012 local terms energy: -162.172633 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -592.032650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.032650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.455461 (E_RNA) where: Base-Base interactions energy: -437.109 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.009 local terms energy: -155.337080 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -586.142683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.142683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.435236 (E_RNA) where: Base-Base interactions energy: -430.804 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.000 local terms energy: -155.631033 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -579.901953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.901953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.030849 (E_RNA) where: Base-Base interactions energy: -425.936 where: short stacking energy: -159.302 Base-Backbone interact. energy: 0.068 local terms energy: -154.162630 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -574.335411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.335411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.552919 (E_RNA) where: Base-Base interactions energy: -430.454 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.001 local terms energy: -144.097661 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -51.287 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: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -576.711134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.711134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.057000 (E_RNA) where: Base-Base interactions energy: -421.650 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.011 local terms energy: -156.188850 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -571.701904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.701904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.302942 (E_RNA) where: Base-Base interactions energy: -421.109 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.001 local terms energy: -151.440988 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -535.953888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.953888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.344783 (E_RNA) where: Base-Base interactions energy: -399.830 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.004 local terms energy: -136.511167 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -545.188624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.188624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.560219 (E_RNA) where: Base-Base interactions energy: -399.879 where: short stacking energy: -150.738 Base-Backbone interact. energy: -0.044 local terms energy: -146.403582 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -615.087953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.087953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.254691 (E_RNA) where: Base-Base interactions energy: -444.874 where: short stacking energy: -171.595 Base-Backbone interact. energy: -0.001 local terms energy: -170.380385 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -597.156212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.156212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.720166 (E_RNA) where: Base-Base interactions energy: -445.042 where: short stacking energy: -172.071 Base-Backbone interact. energy: -0.302 local terms energy: -152.376328 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -589.334207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.334207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.671074 (E_RNA) where: Base-Base interactions energy: -432.596 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.005 local terms energy: -157.069663 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -51.392 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: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -579.741383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.741383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.039395 (E_RNA) where: Base-Base interactions energy: -427.089 where: short stacking energy: -165.776 Base-Backbone interact. energy: 1.471 local terms energy: -154.421644 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -584.420657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.420657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.511589 (E_RNA) where: Base-Base interactions energy: -434.993 where: short stacking energy: -166.988 Base-Backbone interact. energy: -0.002 local terms energy: -149.517083 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -586.451905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.451905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.582346 (E_RNA) where: Base-Base interactions energy: -439.034 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.005 local terms energy: -147.543655 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -568.489389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.668969 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.217 local terms energy: -147.273159 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -562.220971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.220971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.297424 (E_RNA) where: Base-Base interactions energy: -414.799 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.020 local terms energy: -147.558591 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -547.256446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.256446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.760326 (E_RNA) where: Base-Base interactions energy: -416.237 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.001 local terms energy: -131.881350 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -529.310274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.310274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.656549 (E_RNA) where: Base-Base interactions energy: -396.342 where: short stacking energy: -145.105 Base-Backbone interact. energy: -0.013 local terms energy: -133.443972 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -610.301121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.301121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.649665 (E_RNA) where: Base-Base interactions energy: -446.600 where: short stacking energy: -178.403 Base-Backbone interact. energy: -0.001 local terms energy: -164.048383 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -605.616391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.616391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.803671 (E_RNA) where: Base-Base interactions energy: -435.301 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.001 local terms energy: -170.501284 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -601.898977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.898977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.996456 (E_RNA) where: Base-Base interactions energy: -444.672 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.001 local terms energy: -157.323560 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -48.278 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: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -581.809113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.809113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.044450 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.006 local terms energy: -147.877064 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -51.055 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: 351 Temperature: 1.100000 Total energy: -581.571243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.571243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.680779 (E_RNA) where: Base-Base interactions energy: -433.945 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.001 local terms energy: -147.734577 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -48.934 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: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -578.947198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.947198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.417141 (E_RNA) where: Base-Base interactions energy: -428.246 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.122 local terms energy: -151.049146 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -48.975 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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -570.267864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.267864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.962506 (E_RNA) where: Base-Base interactions energy: -408.813 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.289 local terms energy: -161.860554 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -50.298 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: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -558.822758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.822758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.510072 (E_RNA) where: Base-Base interactions energy: -421.496 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.584 local terms energy: -137.429548 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -552.975207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.975207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.719381 (E_RNA) where: Base-Base interactions energy: -411.376 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.007 local terms energy: -143.696071 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -550.900836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.900836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.288295 (E_RNA) where: Base-Base interactions energy: -409.192 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.003 local terms energy: -142.093266 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -44.877 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: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -614.543481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.543481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.890559 (E_RNA) where: Base-Base interactions energy: -451.177 where: short stacking energy: -180.001 Base-Backbone interact. energy: -0.003 local terms energy: -163.711265 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -603.889912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.889912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.233090 (E_RNA) where: Base-Base interactions energy: -447.195 where: short stacking energy: -173.948 Base-Backbone interact. energy: -0.000 local terms energy: -157.037839 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -48.966 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: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -593.000912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.000912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.140218 (E_RNA) where: Base-Base interactions energy: -435.667 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.002 local terms energy: -157.471420 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -597.538781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.538781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.776789 (E_RNA) where: Base-Base interactions energy: -436.532 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.002 local terms energy: -161.242987 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -50.708 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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -588.659127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.659127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.076134 (E_RNA) where: Base-Base interactions energy: -436.973 where: short stacking energy: -175.634 Base-Backbone interact. energy: -0.000 local terms energy: -152.102196 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -48.820 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: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -577.507782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.507782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.061050 (E_RNA) where: Base-Base interactions energy: -421.838 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.001 local terms energy: -156.221515 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -567.268191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.268191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.688985 (E_RNA) where: Base-Base interactions energy: -425.988 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.000 local terms energy: -141.701022 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -48.620 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: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -552.714577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.714577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.860232 (E_RNA) where: Base-Base interactions energy: -413.296 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.008 local terms energy: -140.744359 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -541.686698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.686698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.096376 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -157.127 Base-Backbone interact. energy: -0.003 local terms energy: -126.789286 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -544.654869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.654869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.954594 (E_RNA) where: Base-Base interactions energy: -405.879 where: short stacking energy: -156.226 Base-Backbone interact. energy: -0.000 local terms energy: -139.075559 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -46.895 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: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -607.528555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.528555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.013182 (E_RNA) where: Base-Base interactions energy: -442.874 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.005 local terms energy: -165.133947 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -591.795267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.795267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.970042 (E_RNA) where: Base-Base interactions energy: -439.466 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.001 local terms energy: -152.502997 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -591.617117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.617117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.006456 (E_RNA) where: Base-Base interactions energy: -432.281 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.001 local terms energy: -159.724423 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -596.091506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.091506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.207148 (E_RNA) where: Base-Base interactions energy: -436.184 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.004 local terms energy: -160.018854 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -591.104557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.104557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.301121 (E_RNA) where: Base-Base interactions energy: -431.255 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.002 local terms energy: -160.043413 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -48.424 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: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -583.812177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.812177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.975074 (E_RNA) where: Base-Base interactions energy: -444.685 where: short stacking energy: -170.474 Base-Backbone interact. energy: -0.023 local terms energy: -140.014651 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -566.095978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.095978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.722522 (E_RNA) where: Base-Base interactions energy: -412.784 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.001 local terms energy: -153.937691 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -48.322 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: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -559.660683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.660683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.861876 (E_RNA) where: Base-Base interactions energy: -408.017 where: short stacking energy: -155.479 Base-Backbone interact. energy: -0.004 local terms energy: -151.840569 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -539.845115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.845115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.068584 (E_RNA) where: Base-Base interactions energy: -407.466 where: short stacking energy: -152.286 Base-Backbone interact. energy: -0.003 local terms energy: -132.599333 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -48.058 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: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -550.820734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.820734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.253217 (E_RNA) where: Base-Base interactions energy: -403.856 where: short stacking energy: -152.256 Base-Backbone interact. energy: -0.001 local terms energy: -147.396287 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -597.783421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.783421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.905678 (E_RNA) where: Base-Base interactions energy: -438.901 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.012 local terms energy: -158.992808 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -49.485 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: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -606.316422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.316422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.050619 (E_RNA) where: Base-Base interactions energy: -442.418 where: short stacking energy: -173.383 Base-Backbone interact. energy: -0.122 local terms energy: -164.510588 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.160 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: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -599.192355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.192355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.340464 (E_RNA) where: Base-Base interactions energy: -434.971 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.374 local terms energy: -163.995784 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -595.939315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.939315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.113783 (E_RNA) where: Base-Base interactions energy: -432.024 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.001 local terms energy: -164.088791 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -592.403376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.403376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.636631 (E_RNA) where: Base-Base interactions energy: -436.302 where: short stacking energy: -175.255 Base-Backbone interact. energy: -0.000 local terms energy: -156.334150 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -50.560 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: 354 Temperature: 1.150000 Total energy: -579.508532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.508532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.806626 (E_RNA) where: Base-Base interactions energy: -429.622 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.124 local terms energy: -152.895052 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.834 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -560.200979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.200979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.562272 (E_RNA) where: Base-Base interactions energy: -411.328 where: short stacking energy: -151.988 Base-Backbone interact. energy: -0.045 local terms energy: -149.189142 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -568.749079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.749079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.594322 (E_RNA) where: Base-Base interactions energy: -418.360 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.337 local terms energy: -153.007611 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -547.100141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.100141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.480688 (E_RNA) where: Base-Base interactions energy: -409.365 where: short stacking energy: -152.748 Base-Backbone interact. energy: -0.001 local terms energy: -138.114823 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -524.825034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.825034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.679270 (E_RNA) where: Base-Base interactions energy: -399.792 where: short stacking energy: -149.750 Base-Backbone interact. energy: -0.220 local terms energy: -125.667132 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -47.402 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: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -617.797811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.797811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.060584 (E_RNA) where: Base-Base interactions energy: -452.708 where: short stacking energy: -176.896 Base-Backbone interact. energy: -0.004 local terms energy: -165.348416 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -49.483 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: 355 Temperature: 0.950000 Total energy: -593.871129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.871129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.158896 (E_RNA) where: Base-Base interactions energy: -444.168 where: short stacking energy: -171.439 Base-Backbone interact. energy: -0.003 local terms energy: -149.988276 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -50.490 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: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -603.297216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.297216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.465701 (E_RNA) where: Base-Base interactions energy: -437.187 where: short stacking energy: -170.473 Base-Backbone interact. energy: -0.004 local terms energy: -166.275487 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -51.251 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: 355 Temperature: 1.050000 Total energy: -584.855297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.855297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.302320 (E_RNA) where: Base-Base interactions energy: -430.975 where: short stacking energy: -163.780 Base-Backbone interact. energy: -0.003 local terms energy: -154.324417 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -580.935928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.935928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.131266 (E_RNA) where: Base-Base interactions energy: -431.687 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.006 local terms energy: -149.438520 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -48.214 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: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -582.339009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.339009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.085068 (E_RNA) where: Base-Base interactions energy: -436.352 where: short stacking energy: -174.213 Base-Backbone interact. energy: -0.008 local terms energy: -146.922654 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -565.919870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.919870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.064344 (E_RNA) where: Base-Base interactions energy: -430.160 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.048 local terms energy: -135.856533 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -562.287233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.287233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.673733 (E_RNA) where: Base-Base interactions energy: -420.531 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.003 local terms energy: -142.139658 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -50.022 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: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -564.271158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.271158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.388768 (E_RNA) where: Base-Base interactions energy: -421.006 where: short stacking energy: -152.359 Base-Backbone interact. energy: -0.001 local terms energy: -144.336843 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -548.111609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.111609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.795089 (E_RNA) where: Base-Base interactions energy: -413.673 where: short stacking energy: -159.592 Base-Backbone interact. energy: 0.185 local terms energy: -135.307006 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -613.859637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.859637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.966366 (E_RNA) where: Base-Base interactions energy: -446.114 where: short stacking energy: -172.250 Base-Backbone interact. energy: -0.003 local terms energy: -167.849530 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -603.920310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.920310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.027587 (E_RNA) where: Base-Base interactions energy: -431.861 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.001 local terms energy: -172.165909 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -49.386 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: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -607.249292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.249292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.617895 (E_RNA) where: Base-Base interactions energy: -443.605 where: short stacking energy: -171.953 Base-Backbone interact. energy: -0.165 local terms energy: -163.848242 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -585.978861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.978861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.194527 (E_RNA) where: Base-Base interactions energy: -419.661 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.575 local terms energy: -165.958610 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -48.769 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: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -586.411627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.411627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.480455 (E_RNA) where: Base-Base interactions energy: -432.076 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.041 local terms energy: -154.363201 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -50.155 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: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -588.900429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.900429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.310612 (E_RNA) where: Base-Base interactions energy: -422.511 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.003 local terms energy: -166.796593 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -50.168 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: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -585.188222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.188222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.586175 (E_RNA) where: Base-Base interactions energy: -437.318 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.202 local terms energy: -148.065869 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -557.867273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.867273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.075954 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.052 local terms energy: -134.598571 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -569.059286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.059286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.463405 (E_RNA) where: Base-Base interactions energy: -421.924 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.014 local terms energy: -148.650111 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -559.394445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.394445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.814062 (E_RNA) where: Base-Base interactions energy: -407.987 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.590 local terms energy: -151.236907 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -611.159189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.159189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.422820 (E_RNA) where: Base-Base interactions energy: -447.155 where: short stacking energy: -176.527 Base-Backbone interact. energy: -0.045 local terms energy: -164.222878 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -608.725295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.725295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.827967 (E_RNA) where: Base-Base interactions energy: -445.470 where: short stacking energy: -171.736 Base-Backbone interact. energy: -0.001 local terms energy: -163.356945 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -24.885 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: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -591.066477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.066477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.590616 (E_RNA) where: Base-Base interactions energy: -432.890 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.575 local terms energy: -158.125381 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -579.258472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.258472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.545922 (E_RNA) where: Base-Base interactions energy: -428.485 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.006 local terms energy: -151.055301 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -587.377584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.377584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.560138 (E_RNA) where: Base-Base interactions energy: -433.726 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.023 local terms energy: -153.810650 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -49.154 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: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -574.404042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.404042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.878622 (E_RNA) where: Base-Base interactions energy: -432.807 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.001 local terms energy: -142.070002 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -571.474785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.474785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.162406 (E_RNA) where: Base-Base interactions energy: -419.261 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.002 local terms energy: -152.898803 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -576.776650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.776650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.408132 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.002 local terms energy: -151.921142 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -544.247205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.247205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.338932 (E_RNA) where: Base-Base interactions energy: -396.693 where: short stacking energy: -151.845 Base-Backbone interact. energy: -0.276 local terms energy: -147.369410 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -45.070 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: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -535.336911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.336911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.727867 (E_RNA) where: Base-Base interactions energy: -397.760 where: short stacking energy: -149.936 Base-Backbone interact. energy: 0.058 local terms energy: -138.025362 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -606.894875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.894875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.921460 (E_RNA) where: Base-Base interactions energy: -436.581 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.003 local terms energy: -170.337140 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -50.467 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: 358 Temperature: 0.950000 Total energy: -607.091364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.091364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.282618 (E_RNA) where: Base-Base interactions energy: -442.675 where: short stacking energy: -171.634 Base-Backbone interact. energy: 0.837 local terms energy: -165.443996 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -51.003 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: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -597.976943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.976943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.200350 (E_RNA) where: Base-Base interactions energy: -441.731 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.042 local terms energy: -156.427463 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -588.793356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.793356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.259315 (E_RNA) where: Base-Base interactions energy: -426.855 where: short stacking energy: -162.557 Base-Backbone interact. energy: -0.005 local terms energy: -162.399449 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -587.263519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.263519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.664069 (E_RNA) where: Base-Base interactions energy: -435.322 where: short stacking energy: -171.320 Base-Backbone interact. energy: -0.001 local terms energy: -152.340877 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -575.712432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.712432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.164504 (E_RNA) where: Base-Base interactions energy: -424.984 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.042 local terms energy: -151.138635 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -49.132 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: 358 Temperature: 1.200000 Total energy: -577.587273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.587273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.813895 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.125 local terms energy: -149.317684 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -51.578 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: 358 Temperature: 1.250000 Total energy: -566.365713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.365713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.957657 (E_RNA) where: Base-Base interactions energy: -418.766 where: short stacking energy: -157.879 Base-Backbone interact. energy: 1.912 local terms energy: -150.103693 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -553.171130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.171130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.820217 (E_RNA) where: Base-Base interactions energy: -400.702 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.234 local terms energy: -152.884025 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -536.639983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.639983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.937109 (E_RNA) where: Base-Base interactions energy: -391.912 where: short stacking energy: -137.947 Base-Backbone interact. energy: -0.014 local terms energy: -145.010620 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -614.494352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.494352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.795573 (E_RNA) where: Base-Base interactions energy: -450.183 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.045 local terms energy: -164.567043 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -49.847 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: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -608.341907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.341907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.568198 (E_RNA) where: Base-Base interactions energy: -444.530 where: short stacking energy: -171.988 Base-Backbone interact. energy: -0.000 local terms energy: -164.037913 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -50.859 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: 359 Temperature: 1.000000 Total energy: -590.237251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.237251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.559066 (E_RNA) where: Base-Base interactions energy: -433.317 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.002 local terms energy: -157.240636 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.113 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: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -588.374430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.374430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.498158 (E_RNA) where: Base-Base interactions energy: -436.515 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.003 local terms energy: -151.979974 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -48.553 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: 359 Temperature: 1.100000 Total energy: -593.078762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.078762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.296697 (E_RNA) where: Base-Base interactions energy: -431.279 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.001 local terms energy: -162.016494 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -47.944 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: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -575.251271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.251271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.830668 (E_RNA) where: Base-Base interactions energy: -421.330 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.321 local terms energy: -154.180170 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -577.522383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.522383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.844211 (E_RNA) where: Base-Base interactions energy: -416.980 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.489 local terms energy: -160.413677 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -565.815841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.815841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.234582 (E_RNA) where: Base-Base interactions energy: -425.568 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.001 local terms energy: -140.665489 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.977 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: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -545.096078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.096078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.523009 (E_RNA) where: Base-Base interactions energy: -400.395 where: short stacking energy: -148.943 Base-Backbone interact. energy: -0.127 local terms energy: -145.001399 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -541.469577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.469577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.278105 (E_RNA) where: Base-Base interactions energy: -410.551 where: short stacking energy: -150.266 Base-Backbone interact. energy: -0.002 local terms energy: -134.137809 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -607.617143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.617143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.772948 (E_RNA) where: Base-Base interactions energy: -453.845 where: short stacking energy: -171.282 Base-Backbone interact. energy: -0.000 local terms energy: -153.927705 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -608.120166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.120166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.279868 (E_RNA) where: Base-Base interactions energy: -445.077 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.123 local terms energy: -163.079862 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -52.303 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -596.004286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.004286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.079570 (E_RNA) where: Base-Base interactions energy: -437.705 where: short stacking energy: -167.977 Base-Backbone interact. energy: -0.011 local terms energy: -158.364074 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.593 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: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -591.658978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.658978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.709259 (E_RNA) where: Base-Base interactions energy: -436.025 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.001 local terms energy: -155.682958 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -49.625 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: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -585.060813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.060813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.408937 (E_RNA) where: Base-Base interactions energy: -431.002 where: short stacking energy: -171.615 Base-Backbone interact. energy: -0.008 local terms energy: -154.398594 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -51.508 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: 360 Temperature: 1.150000 Total energy: -575.371730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.371730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.666522 (E_RNA) where: Base-Base interactions energy: -429.864 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.125 local terms energy: -145.677401 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -572.347196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.347196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.538453 (E_RNA) where: Base-Base interactions energy: -428.727 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.005 local terms energy: -146.114182 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -561.971145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.971145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.328393 (E_RNA) where: Base-Base interactions energy: -418.156 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.001 local terms energy: -144.171510 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -549.920405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.920405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.621283 (E_RNA) where: Base-Base interactions energy: -415.721 where: short stacking energy: -156.428 Base-Backbone interact. energy: 0.718 local terms energy: -135.617771 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -530.197412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.197412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.655253 (E_RNA) where: Base-Base interactions energy: -399.740 where: short stacking energy: -153.718 Base-Backbone interact. energy: -0.009 local terms energy: -130.905835 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -46.945 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: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -613.816937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.816937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.862413 (E_RNA) where: Base-Base interactions energy: -451.716 where: short stacking energy: -172.671 Base-Backbone interact. energy: -0.001 local terms energy: -162.145579 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -52.428 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: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -607.207072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.207072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.429102 (E_RNA) where: Base-Base interactions energy: -441.628 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.004 local terms energy: -165.797609 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.742 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: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -608.041578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.041578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.151937 (E_RNA) where: Base-Base interactions energy: -437.783 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.003 local terms energy: -170.366512 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -583.143586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.143586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.433107 (E_RNA) where: Base-Base interactions energy: -433.385 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.001 local terms energy: -150.074978 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -586.596232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.596232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.758836 (E_RNA) where: Base-Base interactions energy: -434.414 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.042 local terms energy: -152.302188 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -581.370224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.370224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.442923 (E_RNA) where: Base-Base interactions energy: -435.858 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.004 local terms energy: -146.792988 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -571.057764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.057764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.745940 (E_RNA) where: Base-Base interactions energy: -423.521 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.005 local terms energy: -148.220359 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -566.648757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.648757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.093366 (E_RNA) where: Base-Base interactions energy: -421.457 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.001 local terms energy: -149.394540 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.759 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -545.481496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.481496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.621634 (E_RNA) where: Base-Base interactions energy: -403.024 where: short stacking energy: -152.308 Base-Backbone interact. energy: -0.002 local terms energy: -144.956868 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -543.221951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.221951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.500453 (E_RNA) where: Base-Base interactions energy: -403.847 where: short stacking energy: -153.677 Base-Backbone interact. energy: 0.095 local terms energy: -139.747976 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -45.432 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: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -610.038384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.038384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.243695 (E_RNA) where: Base-Base interactions energy: -444.382 where: short stacking energy: -175.498 Base-Backbone interact. energy: -0.004 local terms energy: -165.857692 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -53.999 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -603.062244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.062244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.509172 (E_RNA) where: Base-Base interactions energy: -441.810 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.000 local terms energy: -161.699103 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -51.286 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: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -600.591551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.591551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.749975 (E_RNA) where: Base-Base interactions energy: -437.582 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.587 local terms energy: -162.581054 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -589.173556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.173556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.739252 (E_RNA) where: Base-Base interactions energy: -428.961 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.002 local terms energy: -160.776396 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -52.616 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: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -590.961067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.961067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.120425 (E_RNA) where: Base-Base interactions energy: -434.793 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.001 local terms energy: -156.326535 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -579.202730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.202730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.385988 (E_RNA) where: Base-Base interactions energy: -427.017 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.045 local terms energy: -152.323455 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -571.958235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.958235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.114910 (E_RNA) where: Base-Base interactions energy: -422.513 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.001 local terms energy: -149.600511 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -560.324446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.324446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.699618 (E_RNA) where: Base-Base interactions energy: -416.505 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.002 local terms energy: -144.997054 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -558.345199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.345199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.529924 (E_RNA) where: Base-Base interactions energy: -424.216 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.001 local terms energy: -134.312193 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -48.784 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: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -533.778224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.778224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.700782 (E_RNA) where: Base-Base interactions energy: -399.223 where: short stacking energy: -155.632 Base-Backbone interact. energy: -0.009 local terms energy: -135.847972 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -616.947775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.947775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.128993 (E_RNA) where: Base-Base interactions energy: -451.433 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.002 local terms energy: -165.694430 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -50.774 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: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -607.971433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.971433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.359162 (E_RNA) where: Base-Base interactions energy: -441.973 where: short stacking energy: -174.886 Base-Backbone interact. energy: -0.002 local terms energy: -166.383848 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -598.099295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.099295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.262581 (E_RNA) where: Base-Base interactions energy: -436.105 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.771 local terms energy: -161.387074 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -593.190905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.190905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.599952 (E_RNA) where: Base-Base interactions energy: -433.417 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.046 local terms energy: -160.137418 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -579.366082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.366082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.602123 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.241 local terms energy: -153.486722 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -576.437210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.437210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.719255 (E_RNA) where: Base-Base interactions energy: -425.308 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.001 local terms energy: -151.410824 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -50.994 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: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -571.877297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.877297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.121156 (E_RNA) where: Base-Base interactions energy: -423.113 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.100 local terms energy: -148.908972 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -562.663204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.663204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.787114 (E_RNA) where: Base-Base interactions energy: -415.287 where: short stacking energy: -154.420 Base-Backbone interact. energy: -0.002 local terms energy: -147.497850 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -49.195 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: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -565.424969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.424969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.779469 (E_RNA) where: Base-Base interactions energy: -411.187 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.005 local terms energy: -154.587500 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -48.636 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: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -520.436262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.436262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.862694 (E_RNA) where: Base-Base interactions energy: -388.617 where: short stacking energy: -144.056 Base-Backbone interact. energy: -0.251 local terms energy: -132.314667 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -612.216558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.216558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.312220 (E_RNA) where: Base-Base interactions energy: -448.453 where: short stacking energy: -171.141 Base-Backbone interact. energy: -0.001 local terms energy: -163.858944 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -607.470040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.470040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.728059 (E_RNA) where: Base-Base interactions energy: -437.845 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.003 local terms energy: -169.879720 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -601.736650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.736650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.970056 (E_RNA) where: Base-Base interactions energy: -450.325 where: short stacking energy: -178.927 Base-Backbone interact. energy: -0.001 local terms energy: -151.643731 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.986 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: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -593.371373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.371373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.900337 (E_RNA) where: Base-Base interactions energy: -431.682 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.002 local terms energy: -162.215649 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -53.046 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -580.865287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.865287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.074379 (E_RNA) where: Base-Base interactions energy: -432.301 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.001 local terms energy: -148.773057 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -48.571 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: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -581.691525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.691525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.014889 (E_RNA) where: Base-Base interactions energy: -426.306 where: short stacking energy: -163.110 Base-Backbone interact. energy: -0.005 local terms energy: -155.703972 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -48.426 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: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -563.208248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.208248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.606689 (E_RNA) where: Base-Base interactions energy: -417.494 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.009 local terms energy: -146.103861 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -557.698393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.698393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.168711 (E_RNA) where: Base-Base interactions energy: -419.861 where: short stacking energy: -158.991 Base-Backbone interact. energy: 0.418 local terms energy: -139.506155 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -552.640205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.640205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.797106 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.010 local terms energy: -134.607295 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -529.357736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.357736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.205790 (E_RNA) where: Base-Base interactions energy: -391.541 where: short stacking energy: -151.992 Base-Backbone interact. energy: -0.028 local terms energy: -138.636874 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -44.709 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: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -618.616142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.616142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.828147 (E_RNA) where: Base-Base interactions energy: -448.192 where: short stacking energy: -174.420 Base-Backbone interact. energy: -0.241 local terms energy: -170.395383 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -599.841500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.841500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.264386 (E_RNA) where: Base-Base interactions energy: -433.874 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.123 local terms energy: -166.267073 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -47.529 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: 365 Temperature: 1.000000 Total energy: -601.580620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.580620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.804572 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.001 local terms energy: -165.964834 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -50.714 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: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -586.206835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.206835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.589295 (E_RNA) where: Base-Base interactions energy: -438.564 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.005 local terms energy: -148.372715 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -584.957324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.957324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.271758 (E_RNA) where: Base-Base interactions energy: -439.950 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.006 local terms energy: -145.315577 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -580.765482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.765482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.951278 (E_RNA) where: Base-Base interactions energy: -432.312 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.001 local terms energy: -148.639077 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -50.487 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: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -558.970342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.970342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.360777 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.101 local terms energy: -153.783517 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -48.216 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: 365 Temperature: 1.250000 Total energy: -559.118684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.118684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.574620 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.576 local terms energy: -136.381065 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -558.191256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.191256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.688649 (E_RNA) where: Base-Base interactions energy: -415.105 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.001 local terms energy: -143.772005 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -556.349295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.349295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.843060 (E_RNA) where: Base-Base interactions energy: -411.707 where: short stacking energy: -156.441 Base-Backbone interact. energy: 0.712 local terms energy: -145.847471 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -613.559132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.559132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.727640 (E_RNA) where: Base-Base interactions energy: -448.324 where: short stacking energy: -173.030 Base-Backbone interact. energy: -0.002 local terms energy: -165.401755 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -52.024 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: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -609.305989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.305989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.456495 (E_RNA) where: Base-Base interactions energy: -447.361 where: short stacking energy: -173.999 Base-Backbone interact. energy: -0.006 local terms energy: -162.089930 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -52.501 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: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -597.782489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.782489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.055060 (E_RNA) where: Base-Base interactions energy: -447.014 where: short stacking energy: -172.941 Base-Backbone interact. energy: -0.001 local terms energy: -151.039849 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -583.786818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.786818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.121977 (E_RNA) where: Base-Base interactions energy: -429.664 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.008 local terms energy: -154.450149 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -578.122075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.122075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.190541 (E_RNA) where: Base-Base interactions energy: -420.299 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.002 local terms energy: -157.889874 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -50.064 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: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -584.981547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.981547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.148899 (E_RNA) where: Base-Base interactions energy: -437.069 where: short stacking energy: -165.627 Base-Backbone interact. energy: 1.848 local terms energy: -149.927486 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -562.079018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.079018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.328836 (E_RNA) where: Base-Base interactions energy: -427.478 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.003 local terms energy: -134.848173 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -49.536 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: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -556.398418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.398418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.597543 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -155.010 Base-Backbone interact. energy: -0.001 local terms energy: -144.660531 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.756 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -553.985769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.985769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.468887 (E_RNA) where: Base-Base interactions energy: -403.872 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.085 local terms energy: -150.512356 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -47.974 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: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -552.433706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.433706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.934536 (E_RNA) where: Base-Base interactions energy: -415.163 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.017 local terms energy: -137.754111 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -48.953 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: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -606.091873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.091873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.329613 (E_RNA) where: Base-Base interactions energy: -439.916 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.125 local terms energy: -166.288777 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -612.739321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.739321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.168670 (E_RNA) where: Base-Base interactions energy: -444.380 where: short stacking energy: -173.831 Base-Backbone interact. energy: -0.002 local terms energy: -168.786309 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -607.334211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.334211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.542135 (E_RNA) where: Base-Base interactions energy: -442.069 where: short stacking energy: -172.297 Base-Backbone interact. energy: -0.738 local terms energy: -164.735285 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -48.952 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: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -580.635087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.635087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.889293 (E_RNA) where: Base-Base interactions energy: -434.510 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.003 local terms energy: -146.376428 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -582.012970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.012970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.281602 (E_RNA) where: Base-Base interactions energy: -430.969 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.012 local terms energy: -151.300643 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -49.625 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: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -568.908472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.908472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.215737 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.007 local terms energy: -151.908856 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -48.467 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: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -574.014177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.014177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.411245 (E_RNA) where: Base-Base interactions energy: -420.422 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.859 local terms energy: -153.130462 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -548.887424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.887424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.510724 (E_RNA) where: Base-Base interactions energy: -408.832 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.001 local terms energy: -142.344456 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -546.156351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.156351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.682250 (E_RNA) where: Base-Base interactions energy: -411.052 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.003 local terms energy: -135.627591 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -559.033115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.033115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.566805 (E_RNA) where: Base-Base interactions energy: -410.858 where: short stacking energy: -158.675 Base-Backbone interact. energy: -0.004 local terms energy: -148.704904 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -607.619465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.619465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.674312 (E_RNA) where: Base-Base interactions energy: -444.492 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.001 local terms energy: -163.181189 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -598.392785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.392785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.661767 (E_RNA) where: Base-Base interactions energy: -436.516 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.015 local terms energy: -162.130177 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -603.793867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.793867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.998733 (E_RNA) where: Base-Base interactions energy: -444.992 where: short stacking energy: -173.523 Base-Backbone interact. energy: -0.001 local terms energy: -159.005555 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -579.618677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.618677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.894856 (E_RNA) where: Base-Base interactions energy: -430.578 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.157 local terms energy: -149.160313 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.485 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: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -577.698022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.698022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.916179 (E_RNA) where: Base-Base interactions energy: -419.603 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.263 local terms energy: -158.050824 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -49.851 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: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -577.324101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.425844 (E_RNA) where: Base-Base interactions energy: -433.817 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.043 local terms energy: -143.565321 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.313 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: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -576.338542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.338542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.832075 (E_RNA) where: Base-Base interactions energy: -427.441 where: short stacking energy: -161.141 Base-Backbone interact. energy: -0.001 local terms energy: -149.390386 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -547.215199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.215199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.588263 (E_RNA) where: Base-Base interactions energy: -405.524 where: short stacking energy: -153.224 Base-Backbone interact. energy: 0.491 local terms energy: -142.555357 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -557.606821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.606821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.046872 (E_RNA) where: Base-Base interactions energy: -423.489 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.007 local terms energy: -134.550915 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -545.018791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.018791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.296649 (E_RNA) where: Base-Base interactions energy: -414.584 where: short stacking energy: -153.834 Base-Backbone interact. energy: -0.005 local terms energy: -130.707766 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -611.424928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.424928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.467716 (E_RNA) where: Base-Base interactions energy: -448.526 where: short stacking energy: -175.450 Base-Backbone interact. energy: -0.211 local terms energy: -165.233476 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.503 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -607.853982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.853982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.897543 (E_RNA) where: Base-Base interactions energy: -444.626 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.050 local terms energy: -163.221728 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -48.735 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: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -588.852188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.852188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.999417 (E_RNA) where: Base-Base interactions energy: -437.821 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.000 local terms energy: -151.177598 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -49.827 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: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -581.892935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.892935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.310089 (E_RNA) where: Base-Base interactions energy: -423.969 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.006 local terms energy: -158.335327 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -583.430620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.430620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.547080 (E_RNA) where: Base-Base interactions energy: -430.508 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.003 local terms energy: -153.036032 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -19.766 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: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -571.632269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.632269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.243716 (E_RNA) where: Base-Base interactions energy: -423.407 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.001 local terms energy: -148.835604 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -567.270450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.270450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.740057 (E_RNA) where: Base-Base interactions energy: -415.851 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.002 local terms energy: -153.793557 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -562.226264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.226264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.323967 (E_RNA) where: Base-Base interactions energy: -412.066 where: short stacking energy: -151.664 Base-Backbone interact. energy: -0.001 local terms energy: -150.369045 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -554.616308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.616308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.012174 (E_RNA) where: Base-Base interactions energy: -423.935 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.004 local terms energy: -131.636628 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -559.622239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.622239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.756632 (E_RNA) where: Base-Base interactions energy: -415.275 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.043 local terms energy: -144.438260 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -49.077 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: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -612.255861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.255861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.374228 (E_RNA) where: Base-Base interactions energy: -451.827 where: short stacking energy: -170.765 Base-Backbone interact. energy: -0.001 local terms energy: -160.546187 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -610.990130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.990130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.333192 (E_RNA) where: Base-Base interactions energy: -448.467 where: short stacking energy: -176.104 Base-Backbone interact. energy: -0.001 local terms energy: -162.865581 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -595.690196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.690196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.865574 (E_RNA) where: Base-Base interactions energy: -425.974 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.046 local terms energy: -169.863934 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -588.616132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.616132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.780287 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.245 local terms energy: -160.706632 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.764 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: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -575.529480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.529480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.991599 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.003 local terms energy: -151.366546 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -49.997 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: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -585.160956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.160956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.292901 (E_RNA) where: Base-Base interactions energy: -433.991 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.001 local terms energy: -151.301446 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -568.917781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.917781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.040997 (E_RNA) where: Base-Base interactions energy: -425.811 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.001 local terms energy: -143.229530 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -560.651736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.651736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.952992 (E_RNA) where: Base-Base interactions energy: -416.110 where: short stacking energy: -159.002 Base-Backbone interact. energy: -0.041 local terms energy: -144.801836 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -553.871678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.871678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.300117 (E_RNA) where: Base-Base interactions energy: -407.600 where: short stacking energy: -156.675 Base-Backbone interact. energy: -0.006 local terms energy: -146.715993 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -561.018211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.018211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.645368 (E_RNA) where: Base-Base interactions energy: -412.148 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.006 local terms energy: -149.491707 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.546 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: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -611.891758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.891758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.168472 (E_RNA) where: Base-Base interactions energy: -451.483 where: short stacking energy: -173.427 Base-Backbone interact. energy: -0.003 local terms energy: -160.681879 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -49.954 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: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -606.609599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.609599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.704092 (E_RNA) where: Base-Base interactions energy: -435.561 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.002 local terms energy: -171.140954 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -52.165 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: 371 Temperature: 1.000000 Total energy: -602.950095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.950095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.260126 (E_RNA) where: Base-Base interactions energy: -434.420 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.290 local terms energy: -168.550416 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -48.978 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: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -591.448419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.448419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.582112 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.240 local terms energy: -158.915542 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -587.441372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.441372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.708656 (E_RNA) where: Base-Base interactions energy: -431.441 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.001 local terms energy: -156.267003 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -52.808 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -578.824434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.824434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.066595 (E_RNA) where: Base-Base interactions energy: -437.127 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.019 local terms energy: -141.920261 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -577.198498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.198498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.455362 (E_RNA) where: Base-Base interactions energy: -423.461 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.017 local terms energy: -154.314739 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -558.169592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.169592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.559000 (E_RNA) where: Base-Base interactions energy: -416.989 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.230 local terms energy: -141.595524 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -571.536577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.536577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.082752 (E_RNA) where: Base-Base interactions energy: -420.626 where: short stacking energy: -164.682 Base-Backbone interact. energy: -0.005 local terms energy: -151.451257 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -51.092 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: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -559.455179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.455179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.947695 (E_RNA) where: Base-Base interactions energy: -409.132 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.011 local terms energy: -150.804601 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -47.564 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: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -614.206534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.206534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.472234 (E_RNA) where: Base-Base interactions energy: -439.963 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.000 local terms energy: -174.509430 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -50.076 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: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -604.465998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.465998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.570774 (E_RNA) where: Base-Base interactions energy: -443.813 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.001 local terms energy: -160.757280 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -50.578 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: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -612.203520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.203520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.579231 (E_RNA) where: Base-Base interactions energy: -437.913 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.001 local terms energy: -174.665378 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -53.265 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -591.934796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.934796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.091958 (E_RNA) where: Base-Base interactions energy: -440.676 where: short stacking energy: -170.758 Base-Backbone interact. energy: -0.002 local terms energy: -152.478312 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -579.776962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.776962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.991749 (E_RNA) where: Base-Base interactions energy: -432.488 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.727 local terms energy: -146.776982 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -575.290658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.290658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.788789 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.242 local terms energy: -144.656588 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -570.657210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.657210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.996700 (E_RNA) where: Base-Base interactions energy: -423.969 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.004 local terms energy: -147.023258 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -567.333769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.333769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.722591 (E_RNA) where: Base-Base interactions energy: -417.376 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.015 local terms energy: -150.389150 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -559.219392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.219392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.606064 (E_RNA) where: Base-Base interactions energy: -415.836 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.001 local terms energy: -143.768606 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -555.691640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.691640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.257948 (E_RNA) where: Base-Base interactions energy: -413.180 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.000 local terms energy: -143.077927 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -599.090936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.090936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.358672 (E_RNA) where: Base-Base interactions energy: -441.246 where: short stacking energy: -172.154 Base-Backbone interact. energy: -0.001 local terms energy: -158.112441 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -607.274316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.274316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.357491 (E_RNA) where: Base-Base interactions energy: -444.941 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.005 local terms energy: -162.411989 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -48.084 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: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -598.884221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.884221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.098386 (E_RNA) where: Base-Base interactions energy: -440.607 where: short stacking energy: -173.233 Base-Backbone interact. energy: -0.003 local terms energy: -158.715647 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -590.393138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.393138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.582449 (E_RNA) where: Base-Base interactions energy: -430.787 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.014 local terms energy: -159.781925 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -583.725747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.725747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.189885 (E_RNA) where: Base-Base interactions energy: -433.093 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.002 local terms energy: -151.094772 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -574.161460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.161460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.228759 (E_RNA) where: Base-Base interactions energy: -436.809 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.173 local terms energy: -137.587990 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -557.514743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.514743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.896162 (E_RNA) where: Base-Base interactions energy: -411.042 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.002 local terms energy: -149.097599 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.245 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -571.716888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.716888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.118929 (E_RNA) where: Base-Base interactions energy: -424.626 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.001 local terms energy: -147.492211 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -559.130549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.130549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.132659 (E_RNA) where: Base-Base interactions energy: -416.481 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.008 local terms energy: -144.171804 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -557.542797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.542797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.727263 (E_RNA) where: Base-Base interactions energy: -413.752 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.282 local terms energy: -143.693164 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -601.090364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.090364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.435297 (E_RNA) where: Base-Base interactions energy: -445.333 where: short stacking energy: -175.306 Base-Backbone interact. energy: -0.005 local terms energy: -156.097046 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -612.408457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.408457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.540537 (E_RNA) where: Base-Base interactions energy: -449.191 where: short stacking energy: -175.757 Base-Backbone interact. energy: -0.049 local terms energy: -163.300546 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -599.035441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.035441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.272368 (E_RNA) where: Base-Base interactions energy: -432.294 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.002 local terms energy: -166.977138 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -48.699 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: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -585.472592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.472592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.767975 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.014 local terms energy: -156.727676 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -48.562 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: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -594.693626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.693626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.937078 (E_RNA) where: Base-Base interactions energy: -438.743 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.004 local terms energy: -156.190625 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -49.229 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: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -582.031449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.031449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.764839 (E_RNA) where: Base-Base interactions energy: -429.355 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.001 local terms energy: -153.408543 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -52.326 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: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -565.449538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.449538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.023487 (E_RNA) where: Base-Base interactions energy: -427.107 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.042 local terms energy: -138.874866 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -566.635559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.635559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.795312 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.003 local terms energy: -147.941305 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -560.787529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.787529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.049968 (E_RNA) where: Base-Base interactions energy: -407.927 where: short stacking energy: -150.972 Base-Backbone interact. energy: -0.009 local terms energy: -153.113913 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -546.163043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.163043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.548345 (E_RNA) where: Base-Base interactions energy: -406.854 where: short stacking energy: -155.896 Base-Backbone interact. energy: -0.491 local terms energy: -139.956595 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -604.480849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.480849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.643136 (E_RNA) where: Base-Base interactions energy: -445.065 where: short stacking energy: -174.319 Base-Backbone interact. energy: -0.157 local terms energy: -159.420319 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -49.986 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: 375 Temperature: 0.950000 Total energy: -603.260547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.260547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.476545 (E_RNA) where: Base-Base interactions energy: -442.390 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.122 local terms energy: -160.964044 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -47.744 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: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -595.674215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.674215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.785057 (E_RNA) where: Base-Base interactions energy: -434.855 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.002 local terms energy: -160.928114 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -585.018910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.018910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.276079 (E_RNA) where: Base-Base interactions energy: -433.882 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.215 local terms energy: -151.179059 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -49.028 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: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -583.593675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.593675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.695527 (E_RNA) where: Base-Base interactions energy: -419.457 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.001 local terms energy: -164.237252 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -566.722952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.722952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.315969 (E_RNA) where: Base-Base interactions energy: -423.562 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.075 local terms energy: -143.679110 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -48.868 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: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -576.333231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.333231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.504005 (E_RNA) where: Base-Base interactions energy: -424.984 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.001 local terms energy: -151.518791 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -49.276 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: 375 Temperature: 1.250000 Total energy: -552.841430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.841430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.474460 (E_RNA) where: Base-Base interactions energy: -411.300 where: short stacking energy: -158.063 Base-Backbone interact. energy: 0.682 local terms energy: -142.857025 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -559.030363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.030363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.694629 (E_RNA) where: Base-Base interactions energy: -415.131 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.239 local terms energy: -144.324711 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -548.148141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.148141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.689996 (E_RNA) where: Base-Base interactions energy: -406.301 where: short stacking energy: -150.816 Base-Backbone interact. energy: -0.002 local terms energy: -142.387212 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -50.787 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: 376 Temperature: 0.900000 Total energy: -614.991516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.991516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.334361 (E_RNA) where: Base-Base interactions energy: -449.312 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.002 local terms energy: -166.019859 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -604.126513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.126513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.265541 (E_RNA) where: Base-Base interactions energy: -449.155 where: short stacking energy: -172.855 Base-Backbone interact. energy: -0.004 local terms energy: -155.106407 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -49.641 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: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -597.830895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.830895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.975011 (E_RNA) where: Base-Base interactions energy: -440.842 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.002 local terms energy: -157.131394 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -48.580 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: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -601.965436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.965436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.173500 (E_RNA) where: Base-Base interactions energy: -439.061 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.238 local terms energy: -164.153405 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -585.394336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.394336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.623461 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.001 local terms energy: -153.065211 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -49.565 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: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -569.630225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.630225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.735671 (E_RNA) where: Base-Base interactions energy: -427.269 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.321 local terms energy: -142.494655 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -578.554597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.554597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.937903 (E_RNA) where: Base-Base interactions energy: -430.481 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.004 local terms energy: -148.453790 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -53.000 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: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -567.208806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.208806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.442458 (E_RNA) where: Base-Base interactions energy: -417.486 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.001 local terms energy: -149.954917 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -48.401 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: 376 Temperature: 1.300000 Total energy: -554.628010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.628010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.099448 (E_RNA) where: Base-Base interactions energy: -402.157 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.041 local terms energy: -152.900810 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -564.973276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.973276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.116091 (E_RNA) where: Base-Base interactions energy: -415.182 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.047 local terms energy: -149.887294 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -51.654 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: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -613.357235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.357235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.582668 (E_RNA) where: Base-Base interactions energy: -445.115 where: short stacking energy: -171.160 Base-Backbone interact. energy: -0.122 local terms energy: -168.345300 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -600.840956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.840956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.089130 (E_RNA) where: Base-Base interactions energy: -438.665 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.164 local terms energy: -162.259911 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -609.885403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.885403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.071296 (E_RNA) where: Base-Base interactions energy: -444.949 where: short stacking energy: -176.252 Base-Backbone interact. energy: -0.009 local terms energy: -165.113499 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -586.121281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.121281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.242169 (E_RNA) where: Base-Base interactions energy: -432.669 where: short stacking energy: -171.038 Base-Backbone interact. energy: -0.010 local terms energy: -153.563886 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -582.289676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.289676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.638945 (E_RNA) where: Base-Base interactions energy: -432.083 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.002 local terms energy: -150.553945 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -575.759599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.759599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.969974 (E_RNA) where: Base-Base interactions energy: -430.080 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.001 local terms energy: -147.685032 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -564.054490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.054490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.374693 (E_RNA) where: Base-Base interactions energy: -415.945 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.013 local terms energy: -148.416645 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -566.410662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.410662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.946223 (E_RNA) where: Base-Base interactions energy: -415.371 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.078 local terms energy: -151.497326 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -49.998 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: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -562.096817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.096817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.267163 (E_RNA) where: Base-Base interactions energy: -418.526 where: short stacking energy: -156.699 Base-Backbone interact. energy: -0.005 local terms energy: -143.736205 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -557.349003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.349003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.920322 (E_RNA) where: Base-Base interactions energy: -406.440 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.660 local terms energy: -150.820327 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -611.519766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.519766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.651200 (E_RNA) where: Base-Base interactions energy: -444.928 where: short stacking energy: -169.779 Base-Backbone interact. energy: -0.000 local terms energy: -166.722999 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -607.111189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.111189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.342986 (E_RNA) where: Base-Base interactions energy: -436.686 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.002 local terms energy: -170.654451 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -599.582305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.582305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.786434 (E_RNA) where: Base-Base interactions energy: -440.088 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.004 local terms energy: -159.694676 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -591.395437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.395437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.456549 (E_RNA) where: Base-Base interactions energy: -439.912 where: short stacking energy: -169.132 Base-Backbone interact. energy: 0.206 local terms energy: -151.750067 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -580.954896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.954896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.086146 (E_RNA) where: Base-Base interactions energy: -416.369 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.165 local terms energy: -164.911085 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -569.532264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.532264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.899085 (E_RNA) where: Base-Base interactions energy: -423.151 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.002 local terms energy: -146.745806 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -571.503890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.503890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.040579 (E_RNA) where: Base-Base interactions energy: -417.786 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.314 local terms energy: -153.940027 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -559.520686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.655675 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.001 local terms energy: -136.958779 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -554.844290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.844290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.436316 (E_RNA) where: Base-Base interactions energy: -410.868 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.003 local terms energy: -144.661110 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -545.989788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.989788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.616079 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.001 local terms energy: -140.217216 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -614.275385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.275385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.318223 (E_RNA) where: Base-Base interactions energy: -443.269 where: short stacking energy: -172.959 Base-Backbone interact. energy: -0.011 local terms energy: -171.037900 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -603.367923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.367923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.614287 (E_RNA) where: Base-Base interactions energy: -442.993 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.000 local terms energy: -160.621285 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.080 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: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -599.850839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.850839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.128347 (E_RNA) where: Base-Base interactions energy: -436.614 where: short stacking energy: -171.322 Base-Backbone interact. energy: -0.288 local terms energy: -163.226469 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -50.935 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: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -591.651970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.651970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.847323 (E_RNA) where: Base-Base interactions energy: -443.993 where: short stacking energy: -171.871 Base-Backbone interact. energy: -0.014 local terms energy: -147.840341 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -47.620 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: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -585.131848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.131848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.211102 (E_RNA) where: Base-Base interactions energy: -433.556 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.000 local terms energy: -151.654799 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -579.277596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.277596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.064854 (E_RNA) where: Base-Base interactions energy: -427.349 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.177 local terms energy: -152.538471 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -563.327875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.327875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.658180 (E_RNA) where: Base-Base interactions energy: -427.328 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.002 local terms energy: -136.327722 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -50.135 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: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -555.608994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.608994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.950992 (E_RNA) where: Base-Base interactions energy: -418.526 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.019 local terms energy: -139.018534 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -554.962220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.962220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.173108 (E_RNA) where: Base-Base interactions energy: -411.154 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.166 local terms energy: -143.853047 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -544.079036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.079036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.617731 (E_RNA) where: Base-Base interactions energy: -396.510 where: short stacking energy: -148.190 Base-Backbone interact. energy: -0.047 local terms energy: -148.061125 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -605.038279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.038279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.533352 (E_RNA) where: Base-Base interactions energy: -442.642 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.001 local terms energy: -162.890281 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -609.556205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.556205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.875553 (E_RNA) where: Base-Base interactions energy: -449.469 where: short stacking energy: -177.575 Base-Backbone interact. energy: -0.032 local terms energy: -160.375220 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -608.565363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.565363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.735242 (E_RNA) where: Base-Base interactions energy: -442.759 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.164 local terms energy: -165.812228 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -53.517 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -594.512195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.512195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.692141 (E_RNA) where: Base-Base interactions energy: -433.903 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.001 local terms energy: -160.788420 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -48.829 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: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -587.941316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.941316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.341024 (E_RNA) where: Base-Base interactions energy: -427.359 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.001 local terms energy: -160.980484 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -576.889124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.889124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.182558 (E_RNA) where: Base-Base interactions energy: -432.672 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.003 local terms energy: -144.507489 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -568.550759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.550759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.764297 (E_RNA) where: Base-Base interactions energy: -410.590 where: short stacking energy: -155.974 Base-Backbone interact. energy: -0.162 local terms energy: -158.803655 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -572.496061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.496061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.822079 (E_RNA) where: Base-Base interactions energy: -422.946 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.004 local terms energy: -149.872656 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -564.999840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.999840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.317774 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.440 local terms energy: -145.048769 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -547.103832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.103832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.242688 (E_RNA) where: Base-Base interactions energy: -409.920 where: short stacking energy: -152.321 Base-Backbone interact. energy: -0.020 local terms energy: -137.302499 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -49.945 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: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -607.767979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.767979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.180072 (E_RNA) where: Base-Base interactions energy: -449.584 where: short stacking energy: -174.863 Base-Backbone interact. energy: -0.002 local terms energy: -158.593445 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -51.719 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: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -608.932048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.932048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.401088 (E_RNA) where: Base-Base interactions energy: -439.561 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.292 local terms energy: -169.548317 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -599.476303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.476303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.795229 (E_RNA) where: Base-Base interactions energy: -439.809 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.008 local terms energy: -159.978220 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -590.276161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.276161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.464030 (E_RNA) where: Base-Base interactions energy: -435.072 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.003 local terms energy: -155.388763 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -49.281 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: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -590.294629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.294629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.459210 (E_RNA) where: Base-Base interactions energy: -431.001 where: short stacking energy: -171.487 Base-Backbone interact. energy: -0.283 local terms energy: -159.175018 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -578.692628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.692628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.954577 (E_RNA) where: Base-Base interactions energy: -422.290 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.384 local terms energy: -157.531609 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -569.016852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.016852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.612969 (E_RNA) where: Base-Base interactions energy: -413.835 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.007 local terms energy: -155.770923 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -559.843808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.843808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.267022 (E_RNA) where: Base-Base interactions energy: -414.597 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.001 local terms energy: -145.668511 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -540.603676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.603676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.029402 (E_RNA) where: Base-Base interactions energy: -409.865 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.001 local terms energy: -131.163437 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -48.954 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: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -549.748030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.748030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.089623 (E_RNA) where: Base-Base interactions energy: -417.096 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.002 local terms energy: -132.991227 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -613.621815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.621815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.672825 (E_RNA) where: Base-Base interactions energy: -445.851 where: short stacking energy: -176.803 Base-Backbone interact. energy: -0.002 local terms energy: -167.820138 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -605.435097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.435097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.607995 (E_RNA) where: Base-Base interactions energy: -444.884 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.002 local terms energy: -160.722267 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -51.757 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: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -604.220128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.220128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.597303 (E_RNA) where: Base-Base interactions energy: -450.447 where: short stacking energy: -177.573 Base-Backbone interact. energy: -0.001 local terms energy: -154.149372 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -590.205727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.205727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.680087 (E_RNA) where: Base-Base interactions energy: -438.155 where: short stacking energy: -169.701 Base-Backbone interact. energy: -0.284 local terms energy: -152.240566 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -48.449 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: 382 Temperature: 1.100000 Total energy: -576.538479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.538479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.667779 (E_RNA) where: Base-Base interactions energy: -428.186 where: short stacking energy: -161.021 Base-Backbone interact. energy: 0.197 local terms energy: -148.679557 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -48.797 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: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -574.739172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.739172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.004982 (E_RNA) where: Base-Base interactions energy: -427.463 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.001 local terms energy: -147.540385 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -585.707442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.707442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.136181 (E_RNA) where: Base-Base interactions energy: -434.466 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.001 local terms energy: -151.668715 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -563.579500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.579500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.844903 (E_RNA) where: Base-Base interactions energy: -419.246 where: short stacking energy: -160.694 Base-Backbone interact. energy: 1.556 local terms energy: -146.154618 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -542.182658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.182658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.594745 (E_RNA) where: Base-Base interactions energy: -408.453 where: short stacking energy: -154.286 Base-Backbone interact. energy: -0.000 local terms energy: -134.141718 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -547.025838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.025838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.327008 (E_RNA) where: Base-Base interactions energy: -416.535 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.005 local terms energy: -130.787267 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -47.226 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: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -614.475093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.475093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.672674 (E_RNA) where: Base-Base interactions energy: -453.296 where: short stacking energy: -175.113 Base-Backbone interact. energy: -0.043 local terms energy: -161.334343 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.901 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: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -623.049854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.049854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.155578 (E_RNA) where: Base-Base interactions energy: -453.803 where: short stacking energy: -178.126 Base-Backbone interact. energy: -0.001 local terms energy: -169.351994 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -53.118 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -599.997943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.997943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.434478 (E_RNA) where: Base-Base interactions energy: -435.176 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.122 local terms energy: -165.136316 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -592.925889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.925889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.325044 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -170.936 Base-Backbone interact. energy: -0.243 local terms energy: -158.851151 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -581.121041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.121041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.317193 (E_RNA) where: Base-Base interactions energy: -428.866 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.003 local terms energy: -154.835836 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.387 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -582.859644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.859644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.140105 (E_RNA) where: Base-Base interactions energy: -427.541 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.001 local terms energy: -155.598598 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -562.873006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.873006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.485111 (E_RNA) where: Base-Base interactions energy: -410.669 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.004 local terms energy: -152.812245 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -564.982353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.982353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.563798 (E_RNA) where: Base-Base interactions energy: -408.539 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.020 local terms energy: -157.005254 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.170 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: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -556.547794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.547794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.934538 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.001 local terms energy: -135.957248 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -542.827305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.827305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.302897 (E_RNA) where: Base-Base interactions energy: -407.825 where: short stacking energy: -151.832 Base-Backbone interact. energy: -0.001 local terms energy: -135.477028 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -47.293 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: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -613.065574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.065574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.396539 (E_RNA) where: Base-Base interactions energy: -447.884 where: short stacking energy: -173.757 Base-Backbone interact. energy: -0.000 local terms energy: -165.511782 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -606.353003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.353003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.594341 (E_RNA) where: Base-Base interactions energy: -444.715 where: short stacking energy: -173.495 Base-Backbone interact. energy: -0.044 local terms energy: -161.836152 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -51.840 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: 384 Temperature: 1.000000 Total energy: -598.897075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.897075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.157404 (E_RNA) where: Base-Base interactions energy: -443.150 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.001 local terms energy: -156.005944 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -580.212541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.212541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.637500 (E_RNA) where: Base-Base interactions energy: -433.566 where: short stacking energy: -159.796 Base-Backbone interact. energy: -1.217 local terms energy: -145.854176 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -588.838641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.838641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.431962 (E_RNA) where: Base-Base interactions energy: -438.865 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.001 local terms energy: -150.719065 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -564.434928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.434928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.047650 (E_RNA) where: Base-Base interactions energy: -411.767 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.002 local terms energy: -153.975976 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -566.705875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.705875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.458457 (E_RNA) where: Base-Base interactions energy: -413.094 where: short stacking energy: -159.373 Base-Backbone interact. energy: 0.163 local terms energy: -154.527967 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -567.277745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.277745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.572633 (E_RNA) where: Base-Base interactions energy: -411.576 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.001 local terms energy: -155.995672 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -47.632 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: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -560.688310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.688310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.948302 (E_RNA) where: Base-Base interactions energy: -417.483 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.020 local terms energy: -143.445569 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -46.381 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: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -558.953021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.953021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.312556 (E_RNA) where: Base-Base interactions energy: -422.492 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.006 local terms energy: -136.814602 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -615.931609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.931609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.076154 (E_RNA) where: Base-Base interactions energy: -444.870 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.001 local terms energy: -171.205448 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -615.078182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.078182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.286125 (E_RNA) where: Base-Base interactions energy: -449.733 where: short stacking energy: -172.937 Base-Backbone interact. energy: -0.374 local terms energy: -165.179203 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -53.305 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: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -596.544380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.544380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.618904 (E_RNA) where: Base-Base interactions energy: -442.369 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.000 local terms energy: -154.249490 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -48.269 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: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -591.006606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.006606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.168944 (E_RNA) where: Base-Base interactions energy: -436.122 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.000 local terms energy: -155.391289 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -568.358687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.358687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.991622 (E_RNA) where: Base-Base interactions energy: -415.897 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.006 local terms energy: -153.089391 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -576.573486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.573486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.785373 (E_RNA) where: Base-Base interactions energy: -422.058 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.001 local terms energy: -154.726243 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -50.758 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: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -563.494332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.494332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.796437 (E_RNA) where: Base-Base interactions energy: -415.062 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.002 local terms energy: -150.757075 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -570.377204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.377204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804873 (E_RNA) where: Base-Base interactions energy: -415.185 where: short stacking energy: -158.737 Base-Backbone interact. energy: -0.002 local terms energy: -155.618024 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -551.313284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.313284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.561065 (E_RNA) where: Base-Base interactions energy: -416.966 where: short stacking energy: -163.033 Base-Backbone interact. energy: -0.416 local terms energy: -134.179115 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -561.603506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.603506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.867227 (E_RNA) where: Base-Base interactions energy: -418.036 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.006 local terms energy: -143.825294 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -47.139 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: 386 Temperature: 0.900000 Total energy: -608.140814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.140814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.438492 (E_RNA) where: Base-Base interactions energy: -446.072 where: short stacking energy: -173.306 Base-Backbone interact. energy: -0.123 local terms energy: -162.243882 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -607.520659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.520659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.833296 (E_RNA) where: Base-Base interactions energy: -446.516 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.157 local terms energy: -161.160204 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -53.389 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -596.003240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.003240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.056196 (E_RNA) where: Base-Base interactions energy: -437.727 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.001 local terms energy: -158.328763 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -583.589146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.589146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.783286 (E_RNA) where: Base-Base interactions energy: -423.360 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.004 local terms energy: -160.419523 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -593.141830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.141830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.603958 (E_RNA) where: Base-Base interactions energy: -438.171 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.000 local terms energy: -155.432851 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -48.712 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: 386 Temperature: 1.150000 Total energy: -565.547104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.547104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.297963 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.003 local terms energy: -142.661666 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -567.799408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.799408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.028828 (E_RNA) where: Base-Base interactions energy: -415.861 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.136 local terms energy: -152.032159 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -47.919 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: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -558.452215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.452215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.718613 (E_RNA) where: Base-Base interactions energy: -412.119 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.003 local terms energy: -149.049551 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -561.724913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.724913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.185786 (E_RNA) where: Base-Base interactions energy: -412.449 where: short stacking energy: -155.014 Base-Backbone interact. energy: 0.474 local terms energy: -150.210872 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -544.460473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.460473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.837974 (E_RNA) where: Base-Base interactions energy: -410.715 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.001 local terms energy: -134.122135 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -612.223884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.223884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.466334 (E_RNA) where: Base-Base interactions energy: -440.637 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.000 local terms energy: -171.829509 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -603.918648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.918648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.022582 (E_RNA) where: Base-Base interactions energy: -436.427 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.001 local terms energy: -167.595034 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -592.995790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.995790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.319531 (E_RNA) where: Base-Base interactions energy: -442.895 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.001 local terms energy: -152.000310 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -593.996546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.996546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.214264 (E_RNA) where: Base-Base interactions energy: -445.997 where: short stacking energy: -176.077 Base-Backbone interact. energy: -0.002 local terms energy: -148.214851 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -576.504536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.504536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.619672 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -166.847 Base-Backbone interact. energy: -0.625 local terms energy: -146.895704 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -587.061746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.061746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.254875 (E_RNA) where: Base-Base interactions energy: -438.084 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.001 local terms energy: -149.170200 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -46.676 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: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -573.870181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.870181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.666777 (E_RNA) where: Base-Base interactions energy: -420.597 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.001 local terms energy: -154.068740 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -50.653 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: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -571.249235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.249235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.783076 (E_RNA) where: Base-Base interactions energy: -420.926 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.290 local terms energy: -150.566793 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -49.376 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: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -545.422971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.422971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.596031 (E_RNA) where: Base-Base interactions energy: -406.753 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.178 local terms energy: -138.665315 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -548.495674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.495674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.724214 (E_RNA) where: Base-Base interactions energy: -414.192 where: short stacking energy: -152.869 Base-Backbone interact. energy: -0.252 local terms energy: -134.280824 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -45.840 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: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -614.382971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.382971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.681887 (E_RNA) where: Base-Base interactions energy: -445.095 where: short stacking energy: -171.707 Base-Backbone interact. energy: -0.082 local terms energy: -169.504694 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -52.457 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: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -607.369294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.369294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.468243 (E_RNA) where: Base-Base interactions energy: -441.882 where: short stacking energy: -174.126 Base-Backbone interact. energy: -0.001 local terms energy: -165.585093 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -52.432 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: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -602.806573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.806573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.857185 (E_RNA) where: Base-Base interactions energy: -442.001 where: short stacking energy: -173.602 Base-Backbone interact. energy: -0.006 local terms energy: -160.850089 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -584.067116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.067116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.600610 (E_RNA) where: Base-Base interactions energy: -436.338 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.001 local terms energy: -148.261654 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -584.996124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.996124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.469457 (E_RNA) where: Base-Base interactions energy: -428.608 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.015 local terms energy: -156.845978 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -583.300662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.300662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.660788 (E_RNA) where: Base-Base interactions energy: -428.539 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.002 local terms energy: -157.004776 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -579.125228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.125228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.306262 (E_RNA) where: Base-Base interactions energy: -423.382 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.026 local terms energy: -155.898080 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -560.628896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.628896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.107120 (E_RNA) where: Base-Base interactions energy: -412.974 where: short stacking energy: -153.791 Base-Backbone interact. energy: -0.075 local terms energy: -148.058131 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -47.035 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: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -539.198826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.198826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.489234 (E_RNA) where: Base-Base interactions energy: -407.257 where: short stacking energy: -154.048 Base-Backbone interact. energy: -0.011 local terms energy: -132.221500 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -46.675 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: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -535.377657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.377657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.936473 (E_RNA) where: Base-Base interactions energy: -394.663 where: short stacking energy: -143.030 Base-Backbone interact. energy: 2.688 local terms energy: -143.961065 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -45.227 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: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -616.142156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.142156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.506361 (E_RNA) where: Base-Base interactions energy: -445.699 where: short stacking energy: -177.905 Base-Backbone interact. energy: -0.001 local terms energy: -170.806657 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -600.023637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.023637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.167539 (E_RNA) where: Base-Base interactions energy: -434.891 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.043 local terms energy: -165.233349 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -605.191569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.191569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.343152 (E_RNA) where: Base-Base interactions energy: -440.729 where: short stacking energy: -175.882 Base-Backbone interact. energy: -0.001 local terms energy: -164.613351 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -592.899757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.899757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.237844 (E_RNA) where: Base-Base interactions energy: -435.173 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.001 local terms energy: -158.064074 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -581.725670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.725670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.821648 (E_RNA) where: Base-Base interactions energy: -425.968 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.002 local terms energy: -156.780376 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -585.156198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.156198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.235487 (E_RNA) where: Base-Base interactions energy: -432.820 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.239 local terms energy: -152.177322 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -47.599 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: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -562.805615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.805615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.303910 (E_RNA) where: Base-Base interactions energy: -409.905 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.002 local terms energy: -155.178832 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -565.263105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.263105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.518747 (E_RNA) where: Base-Base interactions energy: -422.879 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.280 local terms energy: -142.359359 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -542.347705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.347705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.023333 (E_RNA) where: Base-Base interactions energy: -412.494 where: short stacking energy: -150.539 Base-Backbone interact. energy: 0.599 local terms energy: -131.127831 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -45.483 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: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -541.134354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.134354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.277969 (E_RNA) where: Base-Base interactions energy: -407.871 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.004 local terms energy: -135.023892 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -613.935390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.935390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.148977 (E_RNA) where: Base-Base interactions energy: -446.685 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.041 local terms energy: -167.422568 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -51.818 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: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -595.816111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.816111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.198848 (E_RNA) where: Base-Base interactions energy: -434.061 where: short stacking energy: -171.634 Base-Backbone interact. energy: -0.003 local terms energy: -162.135787 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -602.716180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.716180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.088973 (E_RNA) where: Base-Base interactions energy: -442.584 where: short stacking energy: -169.930 Base-Backbone interact. energy: -0.122 local terms energy: -160.382475 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -591.965232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.965232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.033040 (E_RNA) where: Base-Base interactions energy: -433.552 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.826 local terms energy: -157.655542 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -49.863 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: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -596.181568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.181568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.695332 (E_RNA) where: Base-Base interactions energy: -436.725 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.122 local terms energy: -159.848450 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -51.100 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: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -579.881996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.881996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.970021 (E_RNA) where: Base-Base interactions energy: -430.015 where: short stacking energy: -164.413 Base-Backbone interact. energy: 0.464 local terms energy: -150.419152 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -566.572653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.572653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.776950 (E_RNA) where: Base-Base interactions energy: -417.854 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.413 local terms energy: -148.510444 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -49.156 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: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -550.755069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.755069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.478705 (E_RNA) where: Base-Base interactions energy: -418.241 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.044 local terms energy: -133.514173 where: bonds (distance) C4'-P energy: -8.483 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -557.818304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.818304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.136909 (E_RNA) where: Base-Base interactions energy: -419.621 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.001 local terms energy: -138.515234 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -49.327 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: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -550.369819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.369819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.882562 (E_RNA) where: Base-Base interactions energy: -413.879 where: short stacking energy: -153.841 Base-Backbone interact. energy: -0.001 local terms energy: -137.002783 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -11.410 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -618.846191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.846191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.895500 (E_RNA) where: Base-Base interactions energy: -451.267 where: short stacking energy: -177.517 Base-Backbone interact. energy: -0.004 local terms energy: -167.625295 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -618.691558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.691558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.964288 (E_RNA) where: Base-Base interactions energy: -449.579 where: short stacking energy: -174.746 Base-Backbone interact. energy: -0.002 local terms energy: -169.383825 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -593.481187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.481187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.991849 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.001 local terms energy: -153.574300 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -589.494737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.494737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.783763 (E_RNA) where: Base-Base interactions energy: -426.884 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.575 local terms energy: -162.325262 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -584.057090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.057090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.607476 (E_RNA) where: Base-Base interactions energy: -432.297 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.000 local terms energy: -152.310396 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -571.731283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.731283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.206253 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.000 local terms energy: -154.328182 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -572.116219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.116219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.527459 (E_RNA) where: Base-Base interactions energy: -417.324 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.000 local terms energy: -155.202856 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -556.629606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.629606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.449540 (E_RNA) where: Base-Base interactions energy: -413.511 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.161 local terms energy: -143.969718 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -544.360988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.360988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.029214 (E_RNA) where: Base-Base interactions energy: -417.547 where: short stacking energy: -156.350 Base-Backbone interact. energy: -1.609 local terms energy: -125.873020 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -552.899789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.899789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.201358 (E_RNA) where: Base-Base interactions energy: -422.923 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.001 local terms energy: -130.276987 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -50.350 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: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -607.583683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.583683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.604905 (E_RNA) where: Base-Base interactions energy: -448.912 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.163 local terms energy: -158.529340 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -50.478 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: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -619.773499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.773499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.898847 (E_RNA) where: Base-Base interactions energy: -444.952 where: short stacking energy: -171.332 Base-Backbone interact. energy: -0.156 local terms energy: -174.791107 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -592.163573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.163573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.468438 (E_RNA) where: Base-Base interactions energy: -427.035 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.001 local terms energy: -165.432372 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -596.767105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.767105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.261699 (E_RNA) where: Base-Base interactions energy: -434.846 where: short stacking energy: -172.222 Base-Backbone interact. energy: -0.124 local terms energy: -162.291197 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -49.723 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: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -584.453732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.453732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.803669 (E_RNA) where: Base-Base interactions energy: -430.546 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.002 local terms energy: -154.255214 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -50.232 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: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -587.469375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.469375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.407646 (E_RNA) where: Base-Base interactions energy: -434.571 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.047 local terms energy: -153.789949 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -577.011557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.011557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.905498 (E_RNA) where: Base-Base interactions energy: -423.510 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.003 local terms energy: -154.392546 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -555.687951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.687951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.108565 (E_RNA) where: Base-Base interactions energy: -415.529 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.017 local terms energy: -140.562992 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -47.533 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: 392 Temperature: 1.300000 Total energy: -557.793083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.793083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.966506 (E_RNA) where: Base-Base interactions energy: -425.772 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.158 local terms energy: -132.036325 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -533.435815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.435815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.201811 (E_RNA) where: Base-Base interactions energy: -398.893 where: short stacking energy: -156.353 Base-Backbone interact. energy: -0.002 local terms energy: -136.443616 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -611.163500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.163500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.224294 (E_RNA) where: Base-Base interactions energy: -442.317 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.001 local terms energy: -168.906320 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -606.790085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.790085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.088317 (E_RNA) where: Base-Base interactions energy: -446.168 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.353 local terms energy: -160.567136 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -49.760 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: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -598.838854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.838854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.417414 (E_RNA) where: Base-Base interactions energy: -438.211 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.288 local terms energy: -160.918200 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -51.638 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: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -590.713895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.713895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.004378 (E_RNA) where: Base-Base interactions energy: -427.120 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.000 local terms energy: -163.883870 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -50.977 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: 393 Temperature: 1.100000 Total energy: -577.336038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.336038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.578364 (E_RNA) where: Base-Base interactions energy: -427.743 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.238 local terms energy: -149.596934 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -577.400805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.400805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.518515 (E_RNA) where: Base-Base interactions energy: -424.261 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.001 local terms energy: -153.256463 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.828 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: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -576.537642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.537642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.815628 (E_RNA) where: Base-Base interactions energy: -423.565 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.026 local terms energy: -153.224852 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -556.190334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.190334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.771952 (E_RNA) where: Base-Base interactions energy: -422.780 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.001 local terms energy: -133.991289 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -550.583024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.583024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.785192 (E_RNA) where: Base-Base interactions energy: -407.267 where: short stacking energy: -151.079 Base-Backbone interact. energy: -0.008 local terms energy: -143.510774 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -45.625 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: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -549.424353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.424353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.578663 (E_RNA) where: Base-Base interactions energy: -407.301 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.003 local terms energy: -143.165032 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -601.473382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.473382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.816273 (E_RNA) where: Base-Base interactions energy: -441.710 where: short stacking energy: -175.180 Base-Backbone interact. energy: -0.024 local terms energy: -160.082354 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -604.518225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.518225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.710947 (E_RNA) where: Base-Base interactions energy: -450.322 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.002 local terms energy: -154.386599 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -49.821 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: 394 Temperature: 1.000000 Total energy: -600.449620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.449620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.782284 (E_RNA) where: Base-Base interactions energy: -435.860 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.002 local terms energy: -164.920496 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -50.463 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: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -606.149987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.149987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.442236 (E_RNA) where: Base-Base interactions energy: -438.180 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.006 local terms energy: -168.256818 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -571.491569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.491569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.786676 (E_RNA) where: Base-Base interactions energy: -408.805 where: short stacking energy: -150.431 Base-Backbone interact. energy: -0.005 local terms energy: -162.977077 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -47.600 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: 394 Temperature: 1.150000 Total energy: -578.461776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.461776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.898508 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.005 local terms energy: -153.963485 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -571.588393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.588393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.770236 (E_RNA) where: Base-Base interactions energy: -418.914 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.124 local terms energy: -152.731761 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -48.283 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: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -560.812914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.812914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.339400 (E_RNA) where: Base-Base interactions energy: -412.864 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.009 local terms energy: -148.467007 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -50.141 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: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -559.058997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.058997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.378074 (E_RNA) where: Base-Base interactions energy: -423.343 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.001 local terms energy: -136.034081 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -48.394 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: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -536.480964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.480964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.756922 (E_RNA) where: Base-Base interactions energy: -400.685 where: short stacking energy: -143.825 Base-Backbone interact. energy: -0.015 local terms energy: -136.056501 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -613.636248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.636248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.999833 (E_RNA) where: Base-Base interactions energy: -448.137 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.001 local terms energy: -165.861263 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -597.396966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.396966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.537760 (E_RNA) where: Base-Base interactions energy: -441.607 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.008 local terms energy: -155.922303 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -596.860635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.860635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.221513 (E_RNA) where: Base-Base interactions energy: -436.315 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.002 local terms energy: -160.904743 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -578.749276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.749276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.940270 (E_RNA) where: Base-Base interactions energy: -432.980 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.002 local terms energy: -145.958474 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -48.834 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: 395 Temperature: 1.100000 Total energy: -589.682011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.682011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.890798 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.000 local terms energy: -155.284629 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -49.102 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: 395 Temperature: 1.150000 Total energy: -577.938998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.938998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.256855 (E_RNA) where: Base-Base interactions energy: -422.778 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.001 local terms energy: -155.478280 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -572.233058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.233058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.925864 (E_RNA) where: Base-Base interactions energy: -420.150 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.289 local terms energy: -152.486871 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -563.196129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.196129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.076481 (E_RNA) where: Base-Base interactions energy: -421.554 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.004 local terms energy: -144.165579 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -551.886577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.886577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.147606 (E_RNA) where: Base-Base interactions energy: -420.313 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.240 local terms energy: -131.593998 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -48.228 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: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -552.317657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.317657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.619242 (E_RNA) where: Base-Base interactions energy: -415.380 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.001 local terms energy: -137.237448 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -49.609 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: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -613.690777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.690777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.851058 (E_RNA) where: Base-Base interactions energy: -449.020 where: short stacking energy: -176.690 Base-Backbone interact. energy: -0.122 local terms energy: -164.708552 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -602.830061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.830061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.982895 (E_RNA) where: Base-Base interactions energy: -433.079 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.001 local terms energy: -169.903260 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -602.702602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.702602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.019186 (E_RNA) where: Base-Base interactions energy: -437.178 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.053 local terms energy: -165.787512 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.624 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: 396 Temperature: 1.050000 Total energy: -592.920599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.920599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.067826 (E_RNA) where: Base-Base interactions energy: -436.290 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.018 local terms energy: -156.758994 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -48.270 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: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -589.552133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.552133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.054686 (E_RNA) where: Base-Base interactions energy: -438.529 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.001 local terms energy: -151.525183 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -567.977488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.977488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.324269 (E_RNA) where: Base-Base interactions energy: -425.827 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.001 local terms energy: -142.495463 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -45.864 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: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -564.408435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.408435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.939610 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.053 local terms energy: -146.848952 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -559.044792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.044792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.171921 (E_RNA) where: Base-Base interactions energy: -422.813 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.143 local terms energy: -136.216503 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -49.770 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: 396 Temperature: 1.300000 Total energy: -548.077509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.077509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.387083 (E_RNA) where: Base-Base interactions energy: -413.666 where: short stacking energy: -157.490 Base-Backbone interact. energy: 1.013 local terms energy: -135.734613 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -49.401 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: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -563.596871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.596871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.122554 (E_RNA) where: Base-Base interactions energy: -413.853 where: short stacking energy: -159.205 Base-Backbone interact. energy: 0.206 local terms energy: -150.474978 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -617.690993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.690993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.776192 (E_RNA) where: Base-Base interactions energy: -447.193 where: short stacking energy: -175.822 Base-Backbone interact. energy: -0.002 local terms energy: -170.584277 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -610.408424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.408424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.664053 (E_RNA) where: Base-Base interactions energy: -445.563 where: short stacking energy: -174.953 Base-Backbone interact. energy: -0.000 local terms energy: -165.100885 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -597.230623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.230623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.503504 (E_RNA) where: Base-Base interactions energy: -434.846 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.001 local terms energy: -162.656721 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -598.443880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.443880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.774223 (E_RNA) where: Base-Base interactions energy: -435.344 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.001 local terms energy: -163.429172 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -582.207787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.207787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.395610 (E_RNA) where: Base-Base interactions energy: -432.846 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.297 local terms energy: -149.537094 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -574.789385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.789385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.249758 (E_RNA) where: Base-Base interactions energy: -426.708 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.004 local terms energy: -148.538445 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -577.435873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.435873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.768818 (E_RNA) where: Base-Base interactions energy: -426.626 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.445 local terms energy: -150.697874 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -565.201344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.201344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.623372 (E_RNA) where: Base-Base interactions energy: -419.665 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.001 local terms energy: -145.956742 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -567.029064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.029064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.317201 (E_RNA) where: Base-Base interactions energy: -420.615 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.001 local terms energy: -146.749881 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -540.676667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.676667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.947957 (E_RNA) where: Base-Base interactions energy: -400.495 where: short stacking energy: -151.220 Base-Backbone interact. energy: -0.001 local terms energy: -140.451913 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -615.967559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.967559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.129157 (E_RNA) where: Base-Base interactions energy: -451.135 where: short stacking energy: -172.814 Base-Backbone interact. energy: -0.000 local terms energy: -164.993549 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -48.492 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: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -608.918257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.918257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.045437 (E_RNA) where: Base-Base interactions energy: -448.418 where: short stacking energy: -173.905 Base-Backbone interact. energy: -0.001 local terms energy: -160.626763 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -600.720357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.720357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.840076 (E_RNA) where: Base-Base interactions energy: -442.056 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.004 local terms energy: -158.779716 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -588.972120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.972120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.222130 (E_RNA) where: Base-Base interactions energy: -427.680 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.001 local terms energy: -161.540738 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -588.388920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.388920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.673438 (E_RNA) where: Base-Base interactions energy: -429.787 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.003 local terms energy: -158.883877 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -48.719 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: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -581.065289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.065289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.425746 (E_RNA) where: Base-Base interactions energy: -432.698 where: short stacking energy: -169.615 Base-Backbone interact. energy: -0.004 local terms energy: -148.723818 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -578.240936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.240936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.597017 (E_RNA) where: Base-Base interactions energy: -414.537 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.003 local terms energy: -164.056902 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -571.100722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.100722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.560567 (E_RNA) where: Base-Base interactions energy: -425.538 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.007 local terms energy: -146.015921 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -566.799001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.799001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.976746 (E_RNA) where: Base-Base interactions energy: -429.504 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.158 local terms energy: -137.314068 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -48.824 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: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -558.382820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.382820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.730908 (E_RNA) where: Base-Base interactions energy: -417.502 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.043 local terms energy: -141.186191 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -611.921127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.921127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.000206 (E_RNA) where: Base-Base interactions energy: -439.967 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.001 local terms energy: -172.032780 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -606.927719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.927719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.179262 (E_RNA) where: Base-Base interactions energy: -436.635 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.290 local terms energy: -170.254332 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -604.093279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.093279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.347116 (E_RNA) where: Base-Base interactions energy: -444.368 where: short stacking energy: -172.006 Base-Backbone interact. energy: -0.000 local terms energy: -159.978347 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -49.942 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: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -592.691135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.691135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.179194 (E_RNA) where: Base-Base interactions energy: -432.129 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.001 local terms energy: -161.049307 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -591.453574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.453574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.113871 (E_RNA) where: Base-Base interactions energy: -440.597 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.001 local terms energy: -151.516278 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -574.781830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.781830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.934223 (E_RNA) where: Base-Base interactions energy: -433.881 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.006 local terms energy: -142.359183 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -562.739696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.739696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.955794 (E_RNA) where: Base-Base interactions energy: -424.384 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.283 local terms energy: -138.288507 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -577.357992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.357992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.520802 (E_RNA) where: Base-Base interactions energy: -428.537 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.123 local terms energy: -148.931176 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -557.034184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.034184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.245343 (E_RNA) where: Base-Base interactions energy: -425.149 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.047 local terms energy: -132.386556 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -562.192358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.192358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.725090 (E_RNA) where: Base-Base interactions energy: -419.672 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.002 local terms energy: -143.050885 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -45.031 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: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -607.877942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.877942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.279644 (E_RNA) where: Base-Base interactions energy: -446.029 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.005 local terms energy: -162.246127 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -49.460 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: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -614.833920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.833920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.087645 (E_RNA) where: Base-Base interactions energy: -445.403 where: short stacking energy: -173.794 Base-Backbone interact. energy: -0.001 local terms energy: -169.683978 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -598.829036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.829036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.252891 (E_RNA) where: Base-Base interactions energy: -434.777 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.575 local terms energy: -163.900746 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -602.819916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.819916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.163357 (E_RNA) where: Base-Base interactions energy: -437.464 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.289 local terms energy: -165.410156 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -585.840523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.840523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.046333 (E_RNA) where: Base-Base interactions energy: -430.883 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.002 local terms energy: -155.161824 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -48.303 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: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -582.172696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.172696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.470251 (E_RNA) where: Base-Base interactions energy: -427.573 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.245 local terms energy: -154.652211 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -49.542 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: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -574.903435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.903435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.086703 (E_RNA) where: Base-Base interactions energy: -420.201 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.001 local terms energy: -155.414231 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -566.309653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.309653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.456606 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.002 local terms energy: -142.953193 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -560.700124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.700124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.071072 (E_RNA) where: Base-Base interactions energy: -408.326 where: short stacking energy: -155.296 Base-Backbone interact. energy: -0.004 local terms energy: -152.741202 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -49.485 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: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -559.597375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.597375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.876639 (E_RNA) where: Base-Base interactions energy: -413.315 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.221 local terms energy: -148.124642 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -614.206137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.206137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.507170 (E_RNA) where: Base-Base interactions energy: -448.873 where: short stacking energy: -172.931 Base-Backbone interact. energy: -0.003 local terms energy: -165.630902 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -52.079 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: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -605.298751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.298751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.603142 (E_RNA) where: Base-Base interactions energy: -440.618 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.001 local terms energy: -164.984929 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -49.813 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: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -598.585261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.585261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.793877 (E_RNA) where: Base-Base interactions energy: -438.414 where: short stacking energy: -170.765 Base-Backbone interact. energy: -0.000 local terms energy: -160.380085 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -50.174 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: 401 Temperature: 1.050000 Total energy: -580.466604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.466604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.059960 (E_RNA) where: Base-Base interactions energy: -440.078 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.214 local terms energy: -140.788391 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -599.059687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.059687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.098848 (E_RNA) where: Base-Base interactions energy: -428.241 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.001 local terms energy: -170.856716 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -49.931 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: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -582.814403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.814403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.859775 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -171.104 Base-Backbone interact. energy: -0.002 local terms energy: -147.326075 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -571.644879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.644879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.762779 (E_RNA) where: Base-Base interactions energy: -421.062 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.001 local terms energy: -150.699998 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -49.892 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: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -558.805257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.805257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.746402 (E_RNA) where: Base-Base interactions energy: -416.996 where: short stacking energy: -158.491 Base-Backbone interact. energy: 0.442 local terms energy: -143.193043 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -48.505 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: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -567.341164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.341164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.409549 (E_RNA) where: Base-Base interactions energy: -421.187 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.000 local terms energy: -146.222663 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.551 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: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -541.576716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.576716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.587715 (E_RNA) where: Base-Base interactions energy: -406.224 where: short stacking energy: -154.954 Base-Backbone interact. energy: -0.043 local terms energy: -136.985199 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -610.766786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.766786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.100381 (E_RNA) where: Base-Base interactions energy: -446.051 where: short stacking energy: -173.788 Base-Backbone interact. energy: -0.005 local terms energy: -165.044608 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -608.315048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.315048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.607711 (E_RNA) where: Base-Base interactions energy: -446.213 where: short stacking energy: -172.044 Base-Backbone interact. energy: -0.000 local terms energy: -162.394550 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -587.684759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.684759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.927934 (E_RNA) where: Base-Base interactions energy: -436.042 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.001 local terms energy: -151.885505 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -582.061951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.061951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.520935 (E_RNA) where: Base-Base interactions energy: -429.670 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.002 local terms energy: -152.902356 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -592.841375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.841375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.337102 (E_RNA) where: Base-Base interactions energy: -434.554 where: short stacking energy: -172.606 Base-Backbone interact. energy: -0.047 local terms energy: -158.928733 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -591.783174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.783174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.955337 (E_RNA) where: Base-Base interactions energy: -430.692 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.124 local terms energy: -161.139259 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -564.157691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.157691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.594340 (E_RNA) where: Base-Base interactions energy: -410.881 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.123 local terms energy: -153.590023 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -46.825 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: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -566.686695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.686695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.954227 (E_RNA) where: Base-Base interactions energy: -417.133 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.000 local terms energy: -150.664003 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -574.027269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.027269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.180982 (E_RNA) where: Base-Base interactions energy: -423.752 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.396 local terms energy: -150.032659 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -544.008842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.008842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.367202 (E_RNA) where: Base-Base interactions energy: -409.491 where: short stacking energy: -157.649 Base-Backbone interact. energy: -0.059 local terms energy: -134.817922 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -619.639533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.639533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.684860 (E_RNA) where: Base-Base interactions energy: -447.916 where: short stacking energy: -174.138 Base-Backbone interact. energy: -0.124 local terms energy: -171.644796 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -52.748 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: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -593.104788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.104788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.168835 (E_RNA) where: Base-Base interactions energy: -434.312 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.001 local terms energy: -158.855433 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -50.241 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: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -592.058623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.058623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.197030 (E_RNA) where: Base-Base interactions energy: -437.460 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.281 local terms energy: -154.456020 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.707 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: 403 Temperature: 1.050000 Total energy: -587.611345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.611345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.926826 (E_RNA) where: Base-Base interactions energy: -426.533 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.003 local terms energy: -161.390739 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -594.376875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.376875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.647379 (E_RNA) where: Base-Base interactions energy: -434.566 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.000 local terms energy: -160.262950 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -580.015103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.015103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.295991 (E_RNA) where: Base-Base interactions energy: -427.279 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.144 local terms energy: -152.872850 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -566.618785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.618785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.069481 (E_RNA) where: Base-Base interactions energy: -427.905 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.004 local terms energy: -139.160448 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -555.691858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.691858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.045224 (E_RNA) where: Base-Base interactions energy: -417.640 where: short stacking energy: -151.110 Base-Backbone interact. energy: -0.003 local terms energy: -138.402440 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -558.183324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.183324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.118855 (E_RNA) where: Base-Base interactions energy: -419.351 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.097 local terms energy: -139.779482 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -552.100388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.100388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.876911 (E_RNA) where: Base-Base interactions energy: -414.767 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.171 local terms energy: -138.547070 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -602.267935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.267935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.314725 (E_RNA) where: Base-Base interactions energy: -445.407 where: short stacking energy: -173.267 Base-Backbone interact. energy: -0.002 local terms energy: -156.906471 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -607.781909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.781909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.051507 (E_RNA) where: Base-Base interactions energy: -441.413 where: short stacking energy: -173.368 Base-Backbone interact. energy: -0.001 local terms energy: -166.638077 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -52.113 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: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -590.155449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.155449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.312254 (E_RNA) where: Base-Base interactions energy: -433.529 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.216 local terms energy: -156.567835 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -49.433 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: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -592.595093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.595093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.285402 (E_RNA) where: Base-Base interactions energy: -432.579 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.001 local terms energy: -161.015052 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -576.588888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.588888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.006194 (E_RNA) where: Base-Base interactions energy: -424.582 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.002 local terms energy: -152.422439 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -48.935 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: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -582.674837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.674837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.985534 (E_RNA) where: Base-Base interactions energy: -424.225 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.058 local terms energy: -158.702552 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -52.853 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: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -566.584459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.584459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.018451 (E_RNA) where: Base-Base interactions energy: -427.683 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.002 local terms energy: -139.596725 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -565.227169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.227169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.868158 (E_RNA) where: Base-Base interactions energy: -428.169 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.007 local terms energy: -137.691651 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -561.310661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.310661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.510420 (E_RNA) where: Base-Base interactions energy: -415.883 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.002 local terms energy: -145.625313 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -51.184 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: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -534.068323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.068323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.461501 (E_RNA) where: Base-Base interactions energy: -398.863 where: short stacking energy: -148.771 Base-Backbone interact. energy: -0.014 local terms energy: -135.861423 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -613.255518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.255518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.580385 (E_RNA) where: Base-Base interactions energy: -452.991 where: short stacking energy: -176.184 Base-Backbone interact. energy: -0.002 local terms energy: -160.587177 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -602.972150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.972150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.231610 (E_RNA) where: Base-Base interactions energy: -449.568 where: short stacking energy: -170.336 Base-Backbone interact. energy: -0.001 local terms energy: -153.662957 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -581.957594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.957594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.498039 (E_RNA) where: Base-Base interactions energy: -434.454 where: short stacking energy: -172.044 Base-Backbone interact. energy: -0.003 local terms energy: -148.041355 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -586.281102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.281102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.535868 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.126 local terms energy: -159.856539 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -587.866774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.866774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.134429 (E_RNA) where: Base-Base interactions energy: -435.756 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.000 local terms energy: -152.971897 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -577.675945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.675945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.123690 (E_RNA) where: Base-Base interactions energy: -431.035 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.479 local terms energy: -146.609945 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -563.678555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.678555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.026091 (E_RNA) where: Base-Base interactions energy: -421.365 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.575 local terms energy: -142.323480 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -563.166478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.166478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.355019 (E_RNA) where: Base-Base interactions energy: -418.795 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.003 local terms energy: -144.557435 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -559.511516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.511516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.589290 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.006 local terms energy: -136.834664 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.078 (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: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -542.594559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.594559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.764407 (E_RNA) where: Base-Base interactions energy: -413.606 where: short stacking energy: -157.130 Base-Backbone interact. energy: -0.001 local terms energy: -130.564167 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -610.242243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.242243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.467889 (E_RNA) where: Base-Base interactions energy: -445.865 where: short stacking energy: -174.894 Base-Backbone interact. energy: -0.002 local terms energy: -164.600996 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -51.399 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: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -603.905559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.905559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.117755 (E_RNA) where: Base-Base interactions energy: -444.577 where: short stacking energy: -177.254 Base-Backbone interact. energy: 0.018 local terms energy: -159.559134 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -49.097 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -595.518356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.518356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.654806 (E_RNA) where: Base-Base interactions energy: -436.570 where: short stacking energy: -166.142 Base-Backbone interact. energy: -0.001 local terms energy: -159.084320 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -580.888157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.888157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.299364 (E_RNA) where: Base-Base interactions energy: -428.164 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.012 local terms energy: -153.123759 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -590.068365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.068365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.522734 (E_RNA) where: Base-Base interactions energy: -428.599 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.280 local terms energy: -161.643632 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -574.495543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.495543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.584395 (E_RNA) where: Base-Base interactions energy: -426.638 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.814 local terms energy: -147.133018 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -574.918137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.918137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.252630 (E_RNA) where: Base-Base interactions energy: -421.448 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.001 local terms energy: -153.803308 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -47.089 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: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -555.705667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.705667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.055420 (E_RNA) where: Base-Base interactions energy: -418.447 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.042 local terms energy: -139.468478 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -561.705549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.705549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.028669 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.123 local terms energy: -138.725828 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -550.735151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.735151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.996544 (E_RNA) where: Base-Base interactions energy: -403.221 where: short stacking energy: -145.101 Base-Backbone interact. energy: -0.015 local terms energy: -147.759960 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -608.485464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.485464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.655628 (E_RNA) where: Base-Base interactions energy: -441.173 where: short stacking energy: -173.682 Base-Backbone interact. energy: -0.001 local terms energy: -167.482481 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -48.628 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: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -601.547250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.547250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.880190 (E_RNA) where: Base-Base interactions energy: -441.073 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.002 local terms energy: -160.805328 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -577.619573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.619573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.969416 (E_RNA) where: Base-Base interactions energy: -433.111 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.293 local terms energy: -145.117875 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -591.514938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.514938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.756958 (E_RNA) where: Base-Base interactions energy: -440.485 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.001 local terms energy: -151.270864 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -574.656418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.656418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.892542 (E_RNA) where: Base-Base interactions energy: -434.482 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.001 local terms energy: -140.409124 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -577.901680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.901680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.347864 (E_RNA) where: Base-Base interactions energy: -433.137 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.000 local terms energy: -145.210203 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -581.714338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.714338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.771475 (E_RNA) where: Base-Base interactions energy: -436.517 where: short stacking energy: -172.095 Base-Backbone interact. energy: -0.001 local terms energy: -145.253979 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -572.111957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.111957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.294652 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.007 local terms energy: -147.898680 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -548.578697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.578697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.808215 (E_RNA) where: Base-Base interactions energy: -410.363 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.578 local terms energy: -139.252730 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -550.135693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.135693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.359970 (E_RNA) where: Base-Base interactions energy: -423.125 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.001 local terms energy: -127.233933 where: bonds (distance) C4'-P energy: -5.775 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -608.086998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.086998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.459130 (E_RNA) where: Base-Base interactions energy: -448.419 where: short stacking energy: -176.717 Base-Backbone interact. energy: -0.001 local terms energy: -160.039888 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -607.070965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.070965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.706508 (E_RNA) where: Base-Base interactions energy: -437.951 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.002 local terms energy: -169.753933 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -606.243340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.243340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.471645 (E_RNA) where: Base-Base interactions energy: -445.469 where: short stacking energy: -169.677 Base-Backbone interact. energy: -0.001 local terms energy: -161.001663 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -586.920609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.920609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.967762 (E_RNA) where: Base-Base interactions energy: -441.891 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.001 local terms energy: -145.076174 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -45.634 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: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -580.338528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.338528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.503184 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.001 local terms energy: -153.877480 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -575.773302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.773302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.957123 (E_RNA) where: Base-Base interactions energy: -433.748 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.001 local terms energy: -142.208619 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -579.289352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.289352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.715412 (E_RNA) where: Base-Base interactions energy: -424.552 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.002 local terms energy: -155.161007 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -559.875094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.875094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.120650 (E_RNA) where: Base-Base interactions energy: -416.199 where: short stacking energy: -158.084 Base-Backbone interact. energy: -0.001 local terms energy: -143.920522 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -547.835571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.835571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.246469 (E_RNA) where: Base-Base interactions energy: -409.899 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.002 local terms energy: -138.344995 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -551.554250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.554250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.078396 (E_RNA) where: Base-Base interactions energy: -399.107 where: short stacking energy: -150.876 Base-Backbone interact. energy: -0.014 local terms energy: -152.957006 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -611.487906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.487906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.678171 (E_RNA) where: Base-Base interactions energy: -449.289 where: short stacking energy: -175.484 Base-Backbone interact. energy: -0.001 local terms energy: -162.387812 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -50.589 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: 409 Temperature: 0.950000 Total energy: -609.830182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.830182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.977449 (E_RNA) where: Base-Base interactions energy: -436.735 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.122 local terms energy: -173.119878 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -598.644526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.644526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.950275 (E_RNA) where: Base-Base interactions energy: -439.895 where: short stacking energy: -169.124 Base-Backbone interact. energy: -0.005 local terms energy: -159.050286 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -48.912 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: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -589.422293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.422293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.851080 (E_RNA) where: Base-Base interactions energy: -431.267 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.042 local terms energy: -158.542140 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -581.006231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.006231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.310835 (E_RNA) where: Base-Base interactions energy: -427.320 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.006 local terms energy: -153.984951 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.627 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: 409 Temperature: 1.150000 Total energy: -583.929472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.929472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.518551 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.122 local terms energy: -148.039244 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -563.441095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.441095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.813534 (E_RNA) where: Base-Base interactions energy: -425.957 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.005 local terms energy: -137.851032 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -572.723753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.723753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.052747 (E_RNA) where: Base-Base interactions energy: -421.504 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.001 local terms energy: -151.547215 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -551.833745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.833745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.540690 (E_RNA) where: Base-Base interactions energy: -407.962 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.002 local terms energy: -144.576360 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -547.453934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.453934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.627917 (E_RNA) where: Base-Base interactions energy: -413.551 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.581 local terms energy: -133.495076 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -610.552619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.552619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.076527 (E_RNA) where: Base-Base interactions energy: -449.654 where: short stacking energy: -175.549 Base-Backbone interact. energy: -0.001 local terms energy: -161.421438 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -607.902307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.902307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.087621 (E_RNA) where: Base-Base interactions energy: -452.956 where: short stacking energy: -174.640 Base-Backbone interact. energy: -0.011 local terms energy: -155.120543 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -50.976 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: 410 Temperature: 1.000000 Total energy: -596.381518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.381518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.703479 (E_RNA) where: Base-Base interactions energy: -438.699 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.217 local terms energy: -157.787108 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -50.585 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: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -583.874376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.874376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.222155 (E_RNA) where: Base-Base interactions energy: -428.858 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.001 local terms energy: -155.362901 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -581.715325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.715325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.950365 (E_RNA) where: Base-Base interactions energy: -431.621 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.124 local terms energy: -151.682216 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -577.353203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.353203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.633203 (E_RNA) where: Base-Base interactions energy: -427.288 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.001 local terms energy: -150.344415 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -570.381499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.381499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.050467 (E_RNA) where: Base-Base interactions energy: -426.460 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.123 local terms energy: -144.467894 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -573.124434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.124434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.474161 (E_RNA) where: Base-Base interactions energy: -425.474 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.000 local terms energy: -147.999665 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -554.382262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.382262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.084274 (E_RNA) where: Base-Base interactions energy: -411.677 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.576 local terms energy: -142.831693 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -49.510 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: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -546.924430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.924430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.405062 (E_RNA) where: Base-Base interactions energy: -406.968 where: short stacking energy: -148.105 Base-Backbone interact. energy: -0.245 local terms energy: -140.192193 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -613.189708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.189708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.360282 (E_RNA) where: Base-Base interactions energy: -441.311 where: short stacking energy: -171.355 Base-Backbone interact. energy: -0.044 local terms energy: -172.005949 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -51.763 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: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -608.661947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.661947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.961721 (E_RNA) where: Base-Base interactions energy: -444.335 where: short stacking energy: -170.764 Base-Backbone interact. energy: -0.007 local terms energy: -164.619821 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -50.383 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: 411 Temperature: 1.000000 Total energy: -592.700910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.700910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.784720 (E_RNA) where: Base-Base interactions energy: -432.706 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.002 local terms energy: -160.076921 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -585.242054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.242054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.491045 (E_RNA) where: Base-Base interactions energy: -431.099 where: short stacking energy: -164.840 Base-Backbone interact. energy: 0.744 local terms energy: -155.557931 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -590.283258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.283258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.472066 (E_RNA) where: Base-Base interactions energy: -434.443 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.298 local terms energy: -155.730923 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -579.108354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.108354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.519318 (E_RNA) where: Base-Base interactions energy: -428.923 where: short stacking energy: -167.856 Base-Backbone interact. energy: -0.004 local terms energy: -150.592082 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -583.082191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.082191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.394178 (E_RNA) where: Base-Base interactions energy: -432.209 where: short stacking energy: -169.912 Base-Backbone interact. energy: -0.001 local terms energy: -151.184463 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -51.423 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: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -574.332253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.332253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.654511 (E_RNA) where: Base-Base interactions energy: -420.482 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.001 local terms energy: -154.171539 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -50.687 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: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -559.177585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.177585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.328104 (E_RNA) where: Base-Base interactions energy: -409.991 where: short stacking energy: -154.624 Base-Backbone interact. energy: -0.044 local terms energy: -149.293343 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -48.736 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: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -547.266768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.266768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.586854 (E_RNA) where: Base-Base interactions energy: -420.717 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.415 local terms energy: -126.455402 where: bonds (distance) C4'-P energy: -8.971 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -48.709 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: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -617.716398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.716398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.738374 (E_RNA) where: Base-Base interactions energy: -448.606 where: short stacking energy: -174.221 Base-Backbone interact. energy: -0.001 local terms energy: -169.130448 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -52.505 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -594.383784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.383784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.614152 (E_RNA) where: Base-Base interactions energy: -446.298 where: short stacking energy: -173.202 Base-Backbone interact. energy: -0.007 local terms energy: -148.309533 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -50.644 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: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -596.714710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.714710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.010055 (E_RNA) where: Base-Base interactions energy: -441.452 where: short stacking energy: -172.497 Base-Backbone interact. energy: -0.001 local terms energy: -155.842389 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -586.309412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.309412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.544314 (E_RNA) where: Base-Base interactions energy: -428.254 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.002 local terms energy: -158.288732 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -48.360 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: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -586.577122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.577122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.067633 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.292 local terms energy: -158.518230 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -588.108114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.108114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.320963 (E_RNA) where: Base-Base interactions energy: -435.654 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.335 local terms energy: -152.331819 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -574.057531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.057531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.388963 (E_RNA) where: Base-Base interactions energy: -421.408 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.005 local terms energy: -152.975856 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -48.871 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: 412 Temperature: 1.250000 Total energy: -565.146016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.146016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.406204 (E_RNA) where: Base-Base interactions energy: -407.854 where: short stacking energy: -154.562 Base-Backbone interact. energy: -0.014 local terms energy: -157.538390 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -565.317403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.317403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.046641 (E_RNA) where: Base-Base interactions energy: -410.357 where: short stacking energy: -160.759 Base-Backbone interact. energy: 1.007 local terms energy: -156.697068 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -548.480749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.480749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.056776 (E_RNA) where: Base-Base interactions energy: -409.732 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.007 local terms energy: -139.318065 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -622.828122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.828122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.055902 (E_RNA) where: Base-Base interactions energy: -449.801 where: short stacking energy: -175.168 Base-Backbone interact. energy: -0.001 local terms energy: -174.283097 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -603.589274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.589274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.710541 (E_RNA) where: Base-Base interactions energy: -438.494 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.002 local terms energy: -165.628107 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -591.884783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.884783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.989780 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.123 local terms energy: -154.056561 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -594.316350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.316350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.648775 (E_RNA) where: Base-Base interactions energy: -442.817 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.001 local terms energy: -151.831245 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -583.292175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.292175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.792242 (E_RNA) where: Base-Base interactions energy: -426.608 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.000 local terms energy: -157.184035 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -49.103 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: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -574.797026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.797026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.279951 (E_RNA) where: Base-Base interactions energy: -419.566 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.224 local terms energy: -155.490193 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -573.214439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.214439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.462394 (E_RNA) where: Base-Base interactions energy: -428.300 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.011 local terms energy: -145.151265 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -559.806782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.806782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.431199 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.041 local terms energy: -143.109716 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -553.601258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.601258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.995076 (E_RNA) where: Base-Base interactions energy: -411.872 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.009 local terms energy: -142.114565 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -51.077 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: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -552.885077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.885077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.344728 (E_RNA) where: Base-Base interactions energy: -421.552 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.002 local terms energy: -131.790175 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -616.284912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.284912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.523415 (E_RNA) where: Base-Base interactions energy: -445.251 where: short stacking energy: -173.927 Base-Backbone interact. energy: -0.330 local terms energy: -170.942229 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -603.228770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.228770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.370721 (E_RNA) where: Base-Base interactions energy: -437.997 where: short stacking energy: -173.105 Base-Backbone interact. energy: -0.022 local terms energy: -166.079759 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -600.779618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.779618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.956980 (E_RNA) where: Base-Base interactions energy: -449.253 where: short stacking energy: -173.810 Base-Backbone interact. energy: -0.001 local terms energy: -151.702924 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -50.178 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: 414 Temperature: 1.050000 Total energy: -597.252301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.252301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.792885 (E_RNA) where: Base-Base interactions energy: -434.243 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.157 local terms energy: -163.393498 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -588.318186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.318186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.506763 (E_RNA) where: Base-Base interactions energy: -428.304 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.009 local terms energy: -160.193675 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -50.619 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: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -587.108176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.108176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.371162 (E_RNA) where: Base-Base interactions energy: -429.235 where: short stacking energy: -171.406 Base-Backbone interact. energy: -0.164 local terms energy: -157.971697 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -47.316 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: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -556.060315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.060315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.371439 (E_RNA) where: Base-Base interactions energy: -415.399 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.005 local terms energy: -140.967629 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -560.787316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.787316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.336156 (E_RNA) where: Base-Base interactions energy: -418.835 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.001 local terms energy: -142.499838 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -48.875 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: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -556.065020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.065020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.329754 (E_RNA) where: Base-Base interactions energy: -421.532 where: short stacking energy: -154.341 Base-Backbone interact. energy: -0.520 local terms energy: -134.277788 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -45.089 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: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -550.530867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.530867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.809022 (E_RNA) where: Base-Base interactions energy: -406.706 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.011 local terms energy: -144.091861 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -617.060670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.060670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.239855 (E_RNA) where: Base-Base interactions energy: -451.032 where: short stacking energy: -172.856 Base-Backbone interact. energy: -0.000 local terms energy: -166.207009 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -606.398769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.398769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.641368 (E_RNA) where: Base-Base interactions energy: -443.569 where: short stacking energy: -172.560 Base-Backbone interact. energy: -0.000 local terms energy: -163.071699 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -591.002989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.002989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.154451 (E_RNA) where: Base-Base interactions energy: -441.251 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.001 local terms energy: -149.903174 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -591.670507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.670507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.850711 (E_RNA) where: Base-Base interactions energy: -430.794 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.009 local terms energy: -161.048003 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -50.111 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: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -598.309815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.309815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.530411 (E_RNA) where: Base-Base interactions energy: -436.518 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.219 local terms energy: -161.793889 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -566.675391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.675391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.484052 (E_RNA) where: Base-Base interactions energy: -415.050 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.004 local terms energy: -152.429515 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -569.139025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.139025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.464813 (E_RNA) where: Base-Base interactions energy: -416.265 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.333 local terms energy: -152.866650 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -44.894 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: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -561.620559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.620559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.162328 (E_RNA) where: Base-Base interactions energy: -407.763 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.368 local terms energy: -154.031209 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -567.837601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.837601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.236221 (E_RNA) where: Base-Base interactions energy: -423.680 where: short stacking energy: -165.931 Base-Backbone interact. energy: -0.249 local terms energy: -144.307519 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -50.001 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: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -553.275742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.275742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.828175 (E_RNA) where: Base-Base interactions energy: -406.204 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.000 local terms energy: -147.624260 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -48.983 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: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -616.997040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.997040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.180570 (E_RNA) where: Base-Base interactions energy: -446.770 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.001 local terms energy: -170.409543 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -604.042529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.042529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.324203 (E_RNA) where: Base-Base interactions energy: -439.226 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.002 local terms energy: -165.670225 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -600.261770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.261770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.666027 (E_RNA) where: Base-Base interactions energy: -437.480 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.001 local terms energy: -163.184670 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -595.581708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.581708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.796836 (E_RNA) where: Base-Base interactions energy: -430.062 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.003 local terms energy: -165.731610 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -48.899 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: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -580.571527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.571527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.940426 (E_RNA) where: Base-Base interactions energy: -431.683 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.024 local terms energy: -149.234008 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -590.513306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.513306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.638285 (E_RNA) where: Base-Base interactions energy: -432.796 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.487 local terms energy: -157.355730 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -572.206065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.206065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.522019 (E_RNA) where: Base-Base interactions energy: -426.603 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.041 local terms energy: -145.877359 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -49.919 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: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -558.957600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.957600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.213134 (E_RNA) where: Base-Base interactions energy: -415.942 where: short stacking energy: -154.978 Base-Backbone interact. energy: -0.001 local terms energy: -143.433844 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -555.042131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.042131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.411155 (E_RNA) where: Base-Base interactions energy: -419.259 where: short stacking energy: -161.203 Base-Backbone interact. energy: -0.159 local terms energy: -135.993570 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -561.458363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.458363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.632874 (E_RNA) where: Base-Base interactions energy: -409.494 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.239 local terms energy: -151.900531 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -611.567422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.567422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.716922 (E_RNA) where: Base-Base interactions energy: -437.820 where: short stacking energy: -172.576 Base-Backbone interact. energy: -0.587 local terms energy: -174.755836 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -601.592829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.592829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.818805 (E_RNA) where: Base-Base interactions energy: -441.049 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.010 local terms energy: -161.888673 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -597.226804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.226804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.425737 (E_RNA) where: Base-Base interactions energy: -433.559 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.240 local terms energy: -163.626905 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -50.125 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: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -590.170911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.170911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.457079 (E_RNA) where: Base-Base interactions energy: -432.643 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.007 local terms energy: -157.807494 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -588.798430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.798430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.151931 (E_RNA) where: Base-Base interactions energy: -431.642 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.002 local terms energy: -157.507540 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -566.258936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.258936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.999710 (E_RNA) where: Base-Base interactions energy: -419.756 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.179 local terms energy: -147.064974 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -567.944042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.944042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.494212 (E_RNA) where: Base-Base interactions energy: -428.544 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.002 local terms energy: -139.948272 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -48.939 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: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -570.144554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.144554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.595280 (E_RNA) where: Base-Base interactions energy: -415.489 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.005 local terms energy: -155.101046 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -542.653803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.653803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.993339 (E_RNA) where: Base-Base interactions energy: -409.627 where: short stacking energy: -150.274 Base-Backbone interact. energy: -0.002 local terms energy: -133.479960 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -555.570090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.570090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.717955 (E_RNA) where: Base-Base interactions energy: -415.201 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.110 local terms energy: -140.406647 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -46.930 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: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -609.903268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.903268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.126204 (E_RNA) where: Base-Base interactions energy: -447.771 where: short stacking energy: -173.974 Base-Backbone interact. energy: -0.007 local terms energy: -163.045331 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -606.056581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.056581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.251303 (E_RNA) where: Base-Base interactions energy: -441.877 where: short stacking energy: -172.453 Base-Backbone interact. energy: -0.001 local terms energy: -164.373185 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -50.651 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: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -608.090529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.090529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.598372 (E_RNA) where: Base-Base interactions energy: -442.409 where: short stacking energy: -172.097 Base-Backbone interact. energy: -0.001 local terms energy: -166.189021 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -50.919 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: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -595.582970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.582970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.959595 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.000 local terms energy: -161.044745 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -573.936992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.936992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.004677 (E_RNA) where: Base-Base interactions energy: -440.342 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.042 local terms energy: -133.620590 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -45.927 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: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -572.749977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.749977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.936508 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -156.243 Base-Backbone interact. energy: -0.002 local terms energy: -154.123732 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -47.855 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: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -575.184542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.184542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.444088 (E_RNA) where: Base-Base interactions energy: -427.552 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.282 local terms energy: -147.610104 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -49.757 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: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -568.879463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.879463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.421509 (E_RNA) where: Base-Base interactions energy: -413.326 where: short stacking energy: -153.506 Base-Backbone interact. energy: 0.550 local terms energy: -156.644971 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -562.681484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.681484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.142857 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.001 local terms energy: -146.411542 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -543.638648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.638648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.022495 (E_RNA) where: Base-Base interactions energy: -405.052 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.005 local terms energy: -138.966331 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -46.312 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: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -603.238627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.238627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.364363 (E_RNA) where: Base-Base interactions energy: -437.181 where: short stacking energy: -169.499 Base-Backbone interact. energy: -0.144 local terms energy: -166.038822 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -610.221740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.221740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.360959 (E_RNA) where: Base-Base interactions energy: -439.884 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.001 local terms energy: -170.476078 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -50.891 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: 419 Temperature: 1.000000 Total energy: -602.123565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.123565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.594961 (E_RNA) where: Base-Base interactions energy: -439.610 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.001 local terms energy: -162.984068 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -593.636258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.636258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.723359 (E_RNA) where: Base-Base interactions energy: -439.600 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.074 local terms energy: -154.048849 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -51.612 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: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -578.620399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.620399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.787308 (E_RNA) where: Base-Base interactions energy: -432.851 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.125 local terms energy: -145.811103 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -47.398 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: 419 Temperature: 1.150000 Total energy: -576.729124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.729124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.277772 (E_RNA) where: Base-Base interactions energy: -417.190 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.001 local terms energy: -160.086790 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -49.177 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: 419 Temperature: 1.200000 Total energy: -576.703137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.703137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.954502 (E_RNA) where: Base-Base interactions energy: -429.203 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.016 local terms energy: -147.735537 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -564.960189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.960189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.211609 (E_RNA) where: Base-Base interactions energy: -412.071 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.010 local terms energy: -153.130034 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.898 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: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -556.946971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.946971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.483879 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.240 local terms energy: -153.166856 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -556.256826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.256826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.773577 (E_RNA) where: Base-Base interactions energy: -405.908 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.146 local terms energy: -150.718694 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -614.484887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.484887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.743273 (E_RNA) where: Base-Base interactions energy: -446.939 where: short stacking energy: -173.093 Base-Backbone interact. energy: -0.239 local terms energy: -167.565557 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -50.173 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: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -602.965928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.965928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.251895 (E_RNA) where: Base-Base interactions energy: -444.727 where: short stacking energy: -173.366 Base-Backbone interact. energy: -0.126 local terms energy: -158.621119 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -598.201997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.201997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.486066 (E_RNA) where: Base-Base interactions energy: -428.332 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.004 local terms energy: -170.150234 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -586.995001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.995001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.279092 (E_RNA) where: Base-Base interactions energy: -427.772 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.008 local terms energy: -159.499767 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -589.616981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.616981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.053771 (E_RNA) where: Base-Base interactions energy: -439.504 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.002 local terms energy: -150.548371 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -570.427245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.427245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.491171 (E_RNA) where: Base-Base interactions energy: -425.703 where: short stacking energy: -163.056 Base-Backbone interact. energy: 1.933 local terms energy: -146.721556 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -46.238 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: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -572.308666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.308666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.709023 (E_RNA) where: Base-Base interactions energy: -419.979 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.001 local terms energy: -152.729795 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -554.780799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.780799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.913152 (E_RNA) where: Base-Base interactions energy: -419.600 where: short stacking energy: -158.113 Base-Backbone interact. energy: -0.042 local terms energy: -135.271577 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -534.744971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.744971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.101399 (E_RNA) where: Base-Base interactions energy: -400.653 where: short stacking energy: -148.514 Base-Backbone interact. energy: -0.025 local terms energy: -134.423804 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -47.415 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: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -535.324178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.324178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.647183 (E_RNA) where: Base-Base interactions energy: -395.724 where: short stacking energy: -152.519 Base-Backbone interact. energy: -0.206 local terms energy: -140.716999 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -617.757449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.757449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.886202 (E_RNA) where: Base-Base interactions energy: -458.426 where: short stacking energy: -177.522 Base-Backbone interact. energy: -0.000 local terms energy: -159.459633 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -608.255621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.255621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.750484 (E_RNA) where: Base-Base interactions energy: -445.157 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.249 local terms energy: -163.344824 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -606.813718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.813718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.169024 (E_RNA) where: Base-Base interactions energy: -445.646 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.241 local terms energy: -161.281782 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -600.156732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.156732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.345759 (E_RNA) where: Base-Base interactions energy: -442.790 where: short stacking energy: -174.336 Base-Backbone interact. energy: -0.002 local terms energy: -157.553701 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -583.083712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.083712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.196920 (E_RNA) where: Base-Base interactions energy: -430.310 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.002 local terms energy: -152.884906 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -49.800 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: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -555.580722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.580722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.941716 (E_RNA) where: Base-Base interactions energy: -417.033 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.027 local terms energy: -138.881494 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -48.705 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: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -568.739292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.739292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.138700 (E_RNA) where: Base-Base interactions energy: -419.214 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.063 local terms energy: -149.862008 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -49.757 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: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -541.912461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.912461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.381232 (E_RNA) where: Base-Base interactions energy: -403.998 where: short stacking energy: -154.779 Base-Backbone interact. energy: -0.162 local terms energy: -138.221186 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -564.766765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.766765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.166519 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.001 local terms energy: -150.781317 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.569 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: 421 Temperature: 1.350000 Total energy: -542.511146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.511146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.916626 (E_RNA) where: Base-Base interactions energy: -412.835 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.241 local terms energy: -129.840701 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -615.716279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.716279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.995733 (E_RNA) where: Base-Base interactions energy: -443.411 where: short stacking energy: -174.667 Base-Backbone interact. energy: -0.291 local terms energy: -172.293556 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -48.418 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: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -599.923403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.923403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.182131 (E_RNA) where: Base-Base interactions energy: -437.696 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.004 local terms energy: -162.482026 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -599.796882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.796882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.066072 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.001 local terms energy: -167.390713 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -49.642 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: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -586.294621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.294621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.639498 (E_RNA) where: Base-Base interactions energy: -428.059 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.002 local terms energy: -158.578705 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -50.756 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: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -594.785244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.785244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.166117 (E_RNA) where: Base-Base interactions energy: -433.880 where: short stacking energy: -170.568 Base-Backbone interact. energy: -0.130 local terms energy: -161.156184 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -563.089363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.089363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.633578 (E_RNA) where: Base-Base interactions energy: -416.812 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.019 local terms energy: -146.802454 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -47.311 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: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -563.674308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.674308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.102713 (E_RNA) where: Base-Base interactions energy: -411.415 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.001 local terms energy: -152.686057 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -549.788656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.788656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.406962 (E_RNA) where: Base-Base interactions energy: -406.973 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.004 local terms energy: -143.430484 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -567.440957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.440957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.788806 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.157 local terms energy: -138.557647 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -49.701 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: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -548.246334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.246334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.829095 (E_RNA) where: Base-Base interactions energy: -416.305 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.003 local terms energy: -132.521405 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -600.339993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.339993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.773214 (E_RNA) where: Base-Base interactions energy: -449.403 where: short stacking energy: -174.091 Base-Backbone interact. energy: -0.001 local terms energy: -151.369581 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -600.190417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.190417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.338853 (E_RNA) where: Base-Base interactions energy: -440.598 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.239 local terms energy: -159.501783 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -52.033 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: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -590.694282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.694282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.941747 (E_RNA) where: Base-Base interactions energy: -434.256 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.020 local terms energy: -156.664857 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -598.101899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.101899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.188607 (E_RNA) where: Base-Base interactions energy: -439.286 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.828 local terms energy: -158.074227 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -578.914892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.914892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.132248 (E_RNA) where: Base-Base interactions energy: -426.414 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.176 local terms energy: -152.542002 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -583.346128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.346128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.495933 (E_RNA) where: Base-Base interactions energy: -434.420 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.005 local terms energy: -149.071412 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -565.007394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.007394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.351803 (E_RNA) where: Base-Base interactions energy: -416.437 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.063 local terms energy: -148.851999 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -563.869923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.869923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.765898 (E_RNA) where: Base-Base interactions energy: -417.385 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.033 local terms energy: -147.348608 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -576.870008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.870008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.552831 (E_RNA) where: Base-Base interactions energy: -432.030 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.002 local terms energy: -145.521384 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -536.783225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.783225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.528452 (E_RNA) where: Base-Base interactions energy: -416.282 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.027 local terms energy: -121.220358 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -610.432282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.432282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.594471 (E_RNA) where: Base-Base interactions energy: -436.287 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.000 local terms energy: -174.306734 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -50.988 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: 424 Temperature: 0.950000 Total energy: -596.502238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.502238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.577680 (E_RNA) where: Base-Base interactions energy: -439.437 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.000 local terms energy: -157.140741 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -594.696138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.696138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.930052 (E_RNA) where: Base-Base interactions energy: -431.455 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.001 local terms energy: -163.473359 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -50.548 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: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -581.374123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.374123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.745040 (E_RNA) where: Base-Base interactions energy: -424.888 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.002 local terms energy: -156.998868 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -586.501267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.501267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.627217 (E_RNA) where: Base-Base interactions energy: -430.690 where: short stacking energy: -164.866 Base-Backbone interact. energy: 0.268 local terms energy: -156.204371 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -573.123118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.123118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.528767 (E_RNA) where: Base-Base interactions energy: -423.495 where: short stacking energy: -157.069 Base-Backbone interact. energy: -0.003 local terms energy: -150.030866 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -568.175753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.175753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.388630 (E_RNA) where: Base-Base interactions energy: -421.973 where: short stacking energy: -159.566 Base-Backbone interact. energy: -0.013 local terms energy: -146.402816 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -548.073733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.073733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.368421 (E_RNA) where: Base-Base interactions energy: -414.800 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.183 local terms energy: -133.385446 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -46.488 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: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -552.344427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.344427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.572641 (E_RNA) where: Base-Base interactions energy: -409.531 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.002 local terms energy: -143.039856 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -554.602243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.602243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.287537 (E_RNA) where: Base-Base interactions energy: -409.832 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.123 local terms energy: -145.333139 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -49.313 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: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -608.156921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.156921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.341540 (E_RNA) where: Base-Base interactions energy: -445.322 where: short stacking energy: -174.636 Base-Backbone interact. energy: -0.004 local terms energy: -163.015726 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -51.863 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: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -608.201759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.201759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.413542 (E_RNA) where: Base-Base interactions energy: -432.986 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.001 local terms energy: -175.426441 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -591.894430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.894430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.089308 (E_RNA) where: Base-Base interactions energy: -436.427 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.124 local terms energy: -155.538289 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -48.052 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: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -588.280580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.280580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.609484 (E_RNA) where: Base-Base interactions energy: -431.771 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.169 local terms energy: -156.669315 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -48.749 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: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -588.287510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.287510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.586959 (E_RNA) where: Base-Base interactions energy: -429.823 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.004 local terms energy: -158.885827 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -566.549508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.549508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.381839 (E_RNA) where: Base-Base interactions energy: -413.281 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.001 local terms energy: -154.099950 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -552.298111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.298111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.454798 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.010 local terms energy: -121.379735 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -562.864200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.864200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.255692 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.005 local terms energy: -154.595553 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -45.537 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: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -540.599966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.599966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.289659 (E_RNA) where: Base-Base interactions energy: -397.454 where: short stacking energy: -154.100 Base-Backbone interact. energy: -0.332 local terms energy: -145.126468 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -551.283749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.283749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.839907 (E_RNA) where: Base-Base interactions energy: -398.810 where: short stacking energy: -150.242 Base-Backbone interact. energy: 0.721 local terms energy: -153.750647 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -46.101 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -608.651220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.651220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.736066 (E_RNA) where: Base-Base interactions energy: -443.271 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.046 local terms energy: -165.419125 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -608.106542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.106542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.336925 (E_RNA) where: Base-Base interactions energy: -447.441 where: short stacking energy: -172.981 Base-Backbone interact. energy: -0.003 local terms energy: -160.893576 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -51.600 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: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -589.269170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.269170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.700207 (E_RNA) where: Base-Base interactions energy: -433.357 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.006 local terms energy: -156.336981 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -596.146737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.146737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.391178 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.002 local terms energy: -159.865384 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -49.634 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: 426 Temperature: 1.100000 Total energy: -574.409769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.409769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.931050 (E_RNA) where: Base-Base interactions energy: -427.470 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.026 local terms energy: -147.435236 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -567.127242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.127242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.539781 (E_RNA) where: Base-Base interactions energy: -421.454 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.008 local terms energy: -147.715014 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -566.351701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.351701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.625420 (E_RNA) where: Base-Base interactions energy: -421.678 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.001 local terms energy: -144.946287 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -552.283450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.283450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.678442 (E_RNA) where: Base-Base interactions energy: -403.970 where: short stacking energy: -154.576 Base-Backbone interact. energy: -0.016 local terms energy: -148.692941 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -48.311 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: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -562.770567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.770567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.299904 (E_RNA) where: Base-Base interactions energy: -414.264 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.001 local terms energy: -149.034810 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -48.917 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: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -531.889928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.889928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.003487 (E_RNA) where: Base-Base interactions energy: -403.871 where: short stacking energy: -152.214 Base-Backbone interact. energy: -0.165 local terms energy: -127.967103 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -48.045 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: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -611.095688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.095688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.346890 (E_RNA) where: Base-Base interactions energy: -448.263 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.002 local terms energy: -163.082394 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -605.478417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.478417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.738268 (E_RNA) where: Base-Base interactions energy: -446.924 where: short stacking energy: -177.134 Base-Backbone interact. energy: -0.002 local terms energy: -158.811635 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -610.832088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.832088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.932982 (E_RNA) where: Base-Base interactions energy: -444.635 where: short stacking energy: -172.024 Base-Backbone interact. energy: -0.042 local terms energy: -166.255957 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -52.265 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: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -585.999772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.999772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.097143 (E_RNA) where: Base-Base interactions energy: -426.472 where: short stacking energy: -164.435 Base-Backbone interact. energy: 0.085 local terms energy: -159.710274 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -578.777411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.777411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.982393 (E_RNA) where: Base-Base interactions energy: -433.118 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.001 local terms energy: -145.965275 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -570.615594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.615594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.798563 (E_RNA) where: Base-Base interactions energy: -417.704 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.241 local terms energy: -152.853723 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -569.379176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.379176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.721075 (E_RNA) where: Base-Base interactions energy: -424.953 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.146 local terms energy: -144.622070 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -554.455425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.455425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.810279 (E_RNA) where: Base-Base interactions energy: -424.213 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.043 local terms energy: -130.554242 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -46.849 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: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -566.462125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.462125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.764580 (E_RNA) where: Base-Base interactions energy: -419.152 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.001 local terms energy: -147.611520 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -47.472 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: 427 Temperature: 1.350000 Total energy: -533.215785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.215785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.439292 (E_RNA) where: Base-Base interactions energy: -405.716 where: short stacking energy: -144.487 Base-Backbone interact. energy: -0.252 local terms energy: -127.470844 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -605.180961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.180961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.296638 (E_RNA) where: Base-Base interactions energy: -445.208 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.287 local terms energy: -159.801922 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -50.301 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: 428 Temperature: 0.950000 Total energy: -592.651101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.651101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.837292 (E_RNA) where: Base-Base interactions energy: -431.869 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.000 local terms energy: -160.968333 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -607.219685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.219685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.730008 (E_RNA) where: Base-Base interactions energy: -439.269 where: short stacking energy: -174.413 Base-Backbone interact. energy: -0.004 local terms energy: -169.418173 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -587.116384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.116384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.530139 (E_RNA) where: Base-Base interactions energy: -434.515 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.001 local terms energy: -153.014754 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -577.299120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.299120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.564466 (E_RNA) where: Base-Base interactions energy: -416.192 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.620 local terms energy: -160.752390 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -570.354022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.354022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.773092 (E_RNA) where: Base-Base interactions energy: -427.727 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.001 local terms energy: -143.044841 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -49.752 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: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -568.855351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.855351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.247726 (E_RNA) where: Base-Base interactions energy: -411.595 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.003 local terms energy: -157.649795 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -48.307 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: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -553.428836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.428836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.611023 (E_RNA) where: Base-Base interactions energy: -417.742 where: short stacking energy: -156.420 Base-Backbone interact. energy: 0.934 local terms energy: -136.803376 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -43.739 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: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -556.945675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.945675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.024247 (E_RNA) where: Base-Base interactions energy: -421.883 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.004 local terms energy: -135.136533 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -47.735 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: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -548.504114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.504114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.000362 (E_RNA) where: Base-Base interactions energy: -406.529 where: short stacking energy: -160.162 Base-Backbone interact. energy: -0.014 local terms energy: -142.456676 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -609.642274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.642274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.876443 (E_RNA) where: Base-Base interactions energy: -447.470 where: short stacking energy: -174.973 Base-Backbone interact. energy: -0.002 local terms energy: -162.404260 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -49.524 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: 429 Temperature: 0.950000 Total energy: -607.997241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.997241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.304057 (E_RNA) where: Base-Base interactions energy: -445.570 where: short stacking energy: -176.889 Base-Backbone interact. energy: -0.001 local terms energy: -162.767684 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.307 (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: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -582.996672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.996672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.220408 (E_RNA) where: Base-Base interactions energy: -432.248 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.002 local terms energy: -150.970678 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -45.720 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: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -597.371393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.371393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.428974 (E_RNA) where: Base-Base interactions energy: -436.397 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.002 local terms energy: -161.030121 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -50.004 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: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -575.325830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.325830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.803159 (E_RNA) where: Base-Base interactions energy: -436.568 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.001 local terms energy: -139.661639 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -578.697772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.697772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.139825 (E_RNA) where: Base-Base interactions energy: -429.187 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.281 local terms energy: -149.672264 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -49.788 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: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -579.023767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.023767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.153087 (E_RNA) where: Base-Base interactions energy: -425.504 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.042 local terms energy: -153.607743 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -543.968650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.968650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.465279 (E_RNA) where: Base-Base interactions energy: -402.916 where: short stacking energy: -152.175 Base-Backbone interact. energy: -0.050 local terms energy: -141.500219 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -48.396 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: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -556.127773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.127773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.695402 (E_RNA) where: Base-Base interactions energy: -417.833 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.029 local terms energy: -138.833648 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -541.510040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.510040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.726597 (E_RNA) where: Base-Base interactions energy: -407.401 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.004 local terms energy: -134.321349 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -46.295 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: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -608.526882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.526882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.001878 (E_RNA) where: Base-Base interactions energy: -436.178 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.001 local terms energy: -172.822905 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -51.092 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: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -607.292155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.292155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.966892 (E_RNA) where: Base-Base interactions energy: -441.214 where: short stacking energy: -173.977 Base-Backbone interact. energy: -0.005 local terms energy: -166.968315 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -590.932656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.932656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.189533 (E_RNA) where: Base-Base interactions energy: -440.400 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.001 local terms energy: -150.788347 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -581.003207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.003207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.152638 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -153.381 Base-Backbone interact. energy: -0.001 local terms energy: -159.561493 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -49.269 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: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -585.178867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.178867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.602634 (E_RNA) where: Base-Base interactions energy: -440.591 where: short stacking energy: -172.674 Base-Backbone interact. energy: -0.001 local terms energy: -145.608069 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -582.023657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.023657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.206559 (E_RNA) where: Base-Base interactions energy: -431.356 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.004 local terms energy: -150.846428 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -573.922253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.922253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.237675 (E_RNA) where: Base-Base interactions energy: -422.143 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.063 local terms energy: -152.030745 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -571.315252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.315252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.802450 (E_RNA) where: Base-Base interactions energy: -426.803 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.001 local terms energy: -144.999213 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -529.242997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.242997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.351917 (E_RNA) where: Base-Base interactions energy: -410.559 where: short stacking energy: -155.017 Base-Backbone interact. energy: 0.015 local terms energy: -119.807772 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -552.587154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.587154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.715680 (E_RNA) where: Base-Base interactions energy: -422.791 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.126 local terms energy: -131.167026 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -611.422771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.422771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.558558 (E_RNA) where: Base-Base interactions energy: -444.329 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.001 local terms energy: -167.228867 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -601.576803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.576803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.128206 (E_RNA) where: Base-Base interactions energy: -449.191 where: short stacking energy: -172.353 Base-Backbone interact. energy: -0.001 local terms energy: -152.936620 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -595.030597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.030597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.262449 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.001 local terms energy: -157.208807 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -589.036714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.036714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.496014 (E_RNA) where: Base-Base interactions energy: -427.173 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.043 local terms energy: -162.492522 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.459 (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: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -580.882554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.882554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.128848 (E_RNA) where: Base-Base interactions energy: -425.338 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.199 local terms energy: -155.592652 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -50.120 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: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -586.555723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.555723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.083458 (E_RNA) where: Base-Base interactions energy: -440.138 where: short stacking energy: -169.203 Base-Backbone interact. energy: -0.051 local terms energy: -146.894435 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -566.935356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.935356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.132071 (E_RNA) where: Base-Base interactions energy: -424.121 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.023 local terms energy: -142.988103 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -549.753107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.753107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.001933 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.012 local terms energy: -136.959624 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -46.734 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: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -554.184818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.184818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.518246 (E_RNA) where: Base-Base interactions energy: -413.052 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.280 local terms energy: -141.186007 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -540.611902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.611902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.849534 (E_RNA) where: Base-Base interactions energy: -406.190 where: short stacking energy: -153.306 Base-Backbone interact. energy: 0.144 local terms energy: -138.586122 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -607.913865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.913865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.043984 (E_RNA) where: Base-Base interactions energy: -440.694 where: short stacking energy: -173.112 Base-Backbone interact. energy: -0.001 local terms energy: -167.349421 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -604.248402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.248402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.545696 (E_RNA) where: Base-Base interactions energy: -445.308 where: short stacking energy: -171.515 Base-Backbone interact. energy: 0.582 local terms energy: -159.819264 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -51.190 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: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -596.242744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.242744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.553175 (E_RNA) where: Base-Base interactions energy: -437.671 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.000 local terms energy: -158.881754 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.970 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: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -592.644636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.644636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.993864 (E_RNA) where: Base-Base interactions energy: -440.365 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.043 local terms energy: -153.185650 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -597.890502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.890502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.028189 (E_RNA) where: Base-Base interactions energy: -437.372 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.001 local terms energy: -160.655103 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -583.005681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.005681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.236886 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.282 local terms energy: -156.329827 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -50.593 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: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -569.480703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.480703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.873874 (E_RNA) where: Base-Base interactions energy: -423.122 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.001 local terms energy: -146.750746 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -554.165671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.165671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.120472 (E_RNA) where: Base-Base interactions energy: -417.897 where: short stacking energy: -163.375 Base-Backbone interact. energy: 0.353 local terms energy: -137.671934 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -563.763870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.763870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.964874 (E_RNA) where: Base-Base interactions energy: -421.837 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.003 local terms energy: -142.124693 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -50.756 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: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -522.196409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.196409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.047358 (E_RNA) where: Base-Base interactions energy: -396.742 where: short stacking energy: -150.554 Base-Backbone interact. energy: -0.220 local terms energy: -126.085166 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -613.832649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.832649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.923992 (E_RNA) where: Base-Base interactions energy: -447.731 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.001 local terms energy: -166.191333 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -605.587471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.587471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.709284 (E_RNA) where: Base-Base interactions energy: -439.791 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.001 local terms energy: -165.917664 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -614.038934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.038934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.342658 (E_RNA) where: Base-Base interactions energy: -448.341 where: short stacking energy: -173.342 Base-Backbone interact. energy: -0.003 local terms energy: -165.999545 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -49.823 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: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -602.771622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.771622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.051716 (E_RNA) where: Base-Base interactions energy: -432.980 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.000 local terms energy: -170.071541 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -50.028 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: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -590.310030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.310030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.604215 (E_RNA) where: Base-Base interactions energy: -424.798 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.181 local terms energy: -165.693870 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -581.559057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.559057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.842935 (E_RNA) where: Base-Base interactions energy: -420.129 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.046 local terms energy: -162.301713 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -572.021587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.021587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.399333 (E_RNA) where: Base-Base interactions energy: -423.067 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.136 local terms energy: -149.196473 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -571.274467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.274467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.404852 (E_RNA) where: Base-Base interactions energy: -423.207 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.217 local terms energy: -147.980534 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -546.919952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.919952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.375922 (E_RNA) where: Base-Base interactions energy: -412.695 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.044 local terms energy: -135.134912 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -538.311595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.311595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.960877 (E_RNA) where: Base-Base interactions energy: -403.263 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.007 local terms energy: -135.690761 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -611.867993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.867993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.179868 (E_RNA) where: Base-Base interactions energy: -444.966 where: short stacking energy: -176.235 Base-Backbone interact. energy: -0.000 local terms energy: -167.214016 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -606.406550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.406550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.707662 (E_RNA) where: Base-Base interactions energy: -444.901 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.000 local terms energy: -161.806323 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -602.081784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.081784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.573802 (E_RNA) where: Base-Base interactions energy: -444.302 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.007 local terms energy: -158.265295 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -596.090785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.090785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.454776 (E_RNA) where: Base-Base interactions energy: -439.189 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.009 local terms energy: -157.257004 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -579.826391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.826391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.056408 (E_RNA) where: Base-Base interactions energy: -432.130 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.023 local terms energy: -147.903182 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -50.660 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: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -583.662035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.662035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.231300 (E_RNA) where: Base-Base interactions energy: -424.935 where: short stacking energy: -168.064 Base-Backbone interact. energy: 0.734 local terms energy: -160.256226 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -585.087260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.087260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.328242 (E_RNA) where: Base-Base interactions energy: -425.673 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.002 local terms energy: -159.653549 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -52.118 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: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -553.129728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.129728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.404846 (E_RNA) where: Base-Base interactions energy: -414.053 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.049 local terms energy: -139.302461 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -45.009 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: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -538.944038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.944038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.081901 (E_RNA) where: Base-Base interactions energy: -397.221 where: short stacking energy: -148.807 Base-Backbone interact. energy: -0.052 local terms energy: -143.245292 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -530.319438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.319438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.865768 (E_RNA) where: Base-Base interactions energy: -394.370 where: short stacking energy: -151.631 Base-Backbone interact. energy: -0.016 local terms energy: -136.480026 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -615.656625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.656625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.796147 (E_RNA) where: Base-Base interactions energy: -446.920 where: short stacking energy: -170.317 Base-Backbone interact. energy: -0.001 local terms energy: -168.875610 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -49.599 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: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -605.626429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.626429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.045854 (E_RNA) where: Base-Base interactions energy: -444.019 where: short stacking energy: -175.510 Base-Backbone interact. energy: -0.052 local terms energy: -161.975289 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -599.241330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.241330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.313615 (E_RNA) where: Base-Base interactions energy: -441.246 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.002 local terms energy: -158.066058 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -591.922309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.922309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.152684 (E_RNA) where: Base-Base interactions energy: -432.617 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.658 local terms energy: -158.877865 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -48.074 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: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -579.378100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.378100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.613953 (E_RNA) where: Base-Base interactions energy: -421.895 where: short stacking energy: -159.699 Base-Backbone interact. energy: 0.819 local terms energy: -158.537846 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -574.126744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.126744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.366815 (E_RNA) where: Base-Base interactions energy: -430.545 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.000 local terms energy: -143.821291 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -563.596034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.596034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.816491 (E_RNA) where: Base-Base interactions energy: -414.749 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.007 local terms energy: -149.060855 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -50.245 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: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -552.243776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.243776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.510012 (E_RNA) where: Base-Base interactions energy: -405.364 where: short stacking energy: -156.225 Base-Backbone interact. energy: -0.014 local terms energy: -152.114277 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.982 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -558.968809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.968809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.214416 (E_RNA) where: Base-Base interactions energy: -421.198 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.049 local terms energy: -137.967501 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -556.206691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.206691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.467351 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -156.376 Base-Backbone interact. energy: 0.001 local terms energy: -144.130028 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -611.471303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.471303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.773124 (E_RNA) where: Base-Base interactions energy: -453.604 where: short stacking energy: -176.816 Base-Backbone interact. energy: -0.000 local terms energy: -158.169237 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -50.350 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: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -607.447582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.447582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.824636 (E_RNA) where: Base-Base interactions energy: -444.832 where: short stacking energy: -169.666 Base-Backbone interact. energy: 0.686 local terms energy: -163.678110 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -49.300 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: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -607.907607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.907607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.075141 (E_RNA) where: Base-Base interactions energy: -431.469 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.001 local terms energy: -176.605132 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -591.620275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.620275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.837153 (E_RNA) where: Base-Base interactions energy: -438.526 where: short stacking energy: -173.746 Base-Backbone interact. energy: -0.001 local terms energy: -153.309881 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -589.487180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.487180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.856117 (E_RNA) where: Base-Base interactions energy: -430.714 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.001 local terms energy: -159.140779 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -579.372918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.372918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.771823 (E_RNA) where: Base-Base interactions energy: -427.233 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.012 local terms energy: -152.526916 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -49.094 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: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -572.134858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.134858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.217829 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -153.495 Base-Backbone interact. energy: 0.051 local terms energy: -152.617045 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -568.823357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.823357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.354934 (E_RNA) where: Base-Base interactions energy: -417.581 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.598 local terms energy: -151.195220 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -556.916018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.916018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.533280 (E_RNA) where: Base-Base interactions energy: -420.797 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.006 local terms energy: -136.729669 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -556.044115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.044115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.258893 (E_RNA) where: Base-Base interactions energy: -411.893 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.047 local terms energy: -144.319219 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -604.577666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.577666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.691948 (E_RNA) where: Base-Base interactions energy: -435.860 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.001 local terms energy: -168.831119 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -608.380197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.380197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.534121 (E_RNA) where: Base-Base interactions energy: -439.231 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.000 local terms energy: -169.302962 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -52.244 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: 437 Temperature: 1.000000 Total energy: -604.598907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.598907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.980545 (E_RNA) where: Base-Base interactions energy: -442.267 where: short stacking energy: -174.615 Base-Backbone interact. energy: -0.015 local terms energy: -162.698566 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -50.804 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: 437 Temperature: 1.050000 Total energy: -584.902906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.902906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.032715 (E_RNA) where: Base-Base interactions energy: -432.565 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.005 local terms energy: -152.463117 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -584.525666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.525666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.811972 (E_RNA) where: Base-Base interactions energy: -427.290 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.291 local terms energy: -157.231308 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -51.337 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: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -587.607549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.607549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.871052 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.245 local terms energy: -164.492316 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -566.745866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.745866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.017798 (E_RNA) where: Base-Base interactions energy: -423.203 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.052 local terms energy: -144.601309 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -556.494772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.494772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.751882 (E_RNA) where: Base-Base interactions energy: -414.547 where: short stacking energy: -151.010 Base-Backbone interact. energy: -0.039 local terms energy: -142.166233 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -550.820139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.820139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.072437 (E_RNA) where: Base-Base interactions energy: -417.872 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.058 local terms energy: -133.428675 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -559.078269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.078269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.449534 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.047 local terms energy: -137.479745 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -49.904 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: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -611.933595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.933595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.072822 (E_RNA) where: Base-Base interactions energy: -440.008 where: short stacking energy: -172.759 Base-Backbone interact. energy: -0.243 local terms energy: -172.325675 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -611.757844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.757844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.043867 (E_RNA) where: Base-Base interactions energy: -450.633 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.001 local terms energy: -161.409788 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -600.721254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.721254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.158482 (E_RNA) where: Base-Base interactions energy: -437.025 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.001 local terms energy: -164.132606 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -593.901741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.901741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.326655 (E_RNA) where: Base-Base interactions energy: -440.362 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.000 local terms energy: -153.964145 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -580.134356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.134356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.302055 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.001 local terms energy: -150.417083 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -47.097 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: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -589.075566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.075566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.161698 (E_RNA) where: Base-Base interactions energy: -437.788 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.000 local terms energy: -151.373673 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -559.732898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.732898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.345519 (E_RNA) where: Base-Base interactions energy: -418.684 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.598 local terms energy: -141.063837 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -568.109915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.109915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.694136 (E_RNA) where: Base-Base interactions energy: -428.937 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.124 local terms energy: -139.695013 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.584 (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: 438 Temperature: 1.300000 Total energy: -556.601188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.601188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.737364 (E_RNA) where: Base-Base interactions energy: -409.628 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.008 local terms energy: -147.347617 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -533.064797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.064797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.011898 (E_RNA) where: Base-Base interactions energy: -400.064 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.002 local terms energy: -133.946640 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -622.320985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.320985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.419253 (E_RNA) where: Base-Base interactions energy: -450.865 where: short stacking energy: -172.798 Base-Backbone interact. energy: -0.000 local terms energy: -171.553528 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -51.963 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: 439 Temperature: 0.950000 Total energy: -607.694773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.694773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.202373 (E_RNA) where: Base-Base interactions energy: -440.753 where: short stacking energy: -170.992 Base-Backbone interact. energy: -0.004 local terms energy: -167.445399 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -49.817 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: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -601.574660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.574660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.080750 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.001 local terms energy: -164.920054 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -594.138267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.138267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.669300 (E_RNA) where: Base-Base interactions energy: -432.085 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.077 local terms energy: -162.507692 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -588.185425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.185425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.409288 (E_RNA) where: Base-Base interactions energy: -437.999 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.001 local terms energy: -150.409248 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -24.255 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: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -570.987613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.987613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.546981 (E_RNA) where: Base-Base interactions energy: -424.170 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.218 local terms energy: -147.158800 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -571.060517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.060517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.338183 (E_RNA) where: Base-Base interactions energy: -428.628 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.281 local terms energy: -142.429337 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -565.170408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.170408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.502073 (E_RNA) where: Base-Base interactions energy: -424.793 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.040 local terms energy: -140.669840 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -49.718 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: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -555.797416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.797416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.408264 (E_RNA) where: Base-Base interactions energy: -420.646 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.092 local terms energy: -135.688923 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -519.005784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.005784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.230424 (E_RNA) where: Base-Base interactions energy: -395.216 where: short stacking energy: -143.587 Base-Backbone interact. energy: -0.722 local terms energy: -123.292031 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -47.517 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: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -615.060257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.060257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.291751 (E_RNA) where: Base-Base interactions energy: -447.983 where: short stacking energy: -172.719 Base-Backbone interact. energy: -0.004 local terms energy: -167.304898 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -611.371676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.371676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.498405 (E_RNA) where: Base-Base interactions energy: -441.130 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.001 local terms energy: -170.367120 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -53.057 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -598.579877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.579877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.810308 (E_RNA) where: Base-Base interactions energy: -433.800 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.000 local terms energy: -165.010505 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -48.447 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: 440 Temperature: 1.050000 Total energy: -594.666700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.666700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.768195 (E_RNA) where: Base-Base interactions energy: -432.670 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.577 local terms energy: -161.521885 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -49.328 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: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -587.120420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.120420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.448844 (E_RNA) where: Base-Base interactions energy: -437.749 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.043 local terms energy: -149.656445 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -45.839 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: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -585.881152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.881152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.355284 (E_RNA) where: Base-Base interactions energy: -434.360 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.001 local terms energy: -151.994346 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -50.397 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: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -568.970594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.970594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.061559 (E_RNA) where: Base-Base interactions energy: -424.107 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.004 local terms energy: -144.950597 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -48.875 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: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -572.841012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.841012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.201013 (E_RNA) where: Base-Base interactions energy: -423.951 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.026 local terms energy: -149.903949 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -553.403637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.403637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.750402 (E_RNA) where: Base-Base interactions energy: -403.251 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.013 local terms energy: -150.486877 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -546.748186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.748186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.152955 (E_RNA) where: Base-Base interactions energy: -418.005 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.002 local terms energy: -129.145894 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -609.720432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.720432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.791193 (E_RNA) where: Base-Base interactions energy: -446.489 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.174 local terms energy: -163.129088 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -599.594750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.594750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.997931 (E_RNA) where: Base-Base interactions energy: -436.755 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.001 local terms energy: -163.241747 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -48.948 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: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -596.166446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.166446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.364250 (E_RNA) where: Base-Base interactions energy: -436.752 where: short stacking energy: -170.077 Base-Backbone interact. energy: -0.084 local terms energy: -159.527854 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -51.168 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: 441 Temperature: 1.050000 Total energy: -593.000680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.000680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.409908 (E_RNA) where: Base-Base interactions energy: -439.379 where: short stacking energy: -169.696 Base-Backbone interact. energy: -0.001 local terms energy: -156.595467 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.566 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -583.498011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.498011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.601067 (E_RNA) where: Base-Base interactions energy: -422.273 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.003 local terms energy: -161.324432 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -583.376565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.376565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.662005 (E_RNA) where: Base-Base interactions energy: -424.335 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.001 local terms energy: -159.325896 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -578.486678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.486678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.594278 (E_RNA) where: Base-Base interactions energy: -427.736 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.042 local terms energy: -150.816451 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -49.264 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: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -557.618803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.618803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.944175 (E_RNA) where: Base-Base interactions energy: -408.294 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.004 local terms energy: -150.484215 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -559.430359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.430359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.007452 (E_RNA) where: Base-Base interactions energy: -412.225 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.001 local terms energy: -148.293990 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -538.171424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.171424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.665386 (E_RNA) where: Base-Base interactions energy: -404.732 where: short stacking energy: -152.636 Base-Backbone interact. energy: -0.003 local terms energy: -136.150654 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -606.381440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.381440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.570687 (E_RNA) where: Base-Base interactions energy: -444.991 where: short stacking energy: -170.764 Base-Backbone interact. energy: -0.076 local terms energy: -161.503466 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -603.977686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.977686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.167246 (E_RNA) where: Base-Base interactions energy: -452.685 where: short stacking energy: -175.286 Base-Backbone interact. energy: -0.001 local terms energy: -151.481366 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -52.848 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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -598.881841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.881841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.210126 (E_RNA) where: Base-Base interactions energy: -433.716 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.001 local terms energy: -165.493573 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -51.452 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: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -590.832441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.832441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.932569 (E_RNA) where: Base-Base interactions energy: -434.981 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.001 local terms energy: -155.950533 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.850 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: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -589.143639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.143639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.232782 (E_RNA) where: Base-Base interactions energy: -435.214 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.002 local terms energy: -154.016443 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -571.268254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.268254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.535349 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.004 local terms energy: -141.343198 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -48.757 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: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -572.182395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.182395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.360400 (E_RNA) where: Base-Base interactions energy: -421.465 where: short stacking energy: -157.939 Base-Backbone interact. energy: 1.882 local terms energy: -152.777278 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -49.695 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: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -566.873945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.873945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.264430 (E_RNA) where: Base-Base interactions energy: -420.311 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.042 local terms energy: -146.911018 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -566.635451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.635451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.124950 (E_RNA) where: Base-Base interactions energy: -427.885 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.002 local terms energy: -140.235819 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -546.645633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.645633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.938396 (E_RNA) where: Base-Base interactions energy: -405.894 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.295 local terms energy: -140.869114 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -610.952847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.952847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.016876 (E_RNA) where: Base-Base interactions energy: -448.804 where: short stacking energy: -172.882 Base-Backbone interact. energy: -0.004 local terms energy: -162.208749 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -604.554710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.554710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.002019 (E_RNA) where: Base-Base interactions energy: -437.063 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.536 local terms energy: -167.402434 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -52.411 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: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -597.980464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.980464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.216723 (E_RNA) where: Base-Base interactions energy: -443.735 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.001 local terms energy: -154.480930 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -50.539 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: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -595.347130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.347130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.727811 (E_RNA) where: Base-Base interactions energy: -430.295 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.002 local terms energy: -165.431015 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -580.863775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.863775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.056759 (E_RNA) where: Base-Base interactions energy: -434.101 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.001 local terms energy: -146.954243 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -48.868 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: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -572.622845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.622845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.660165 (E_RNA) where: Base-Base interactions energy: -427.197 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.001 local terms energy: -145.462067 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -49.020 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: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -577.301856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.301856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.506492 (E_RNA) where: Base-Base interactions energy: -422.603 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.003 local terms energy: -154.901307 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -560.828418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.828418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.851967 (E_RNA) where: Base-Base interactions energy: -425.729 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.041 local terms energy: -136.465348 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -569.765425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.765425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.195375 (E_RNA) where: Base-Base interactions energy: -417.385 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.009 local terms energy: -152.801013 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -546.579394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.579394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.006317 (E_RNA) where: Base-Base interactions energy: -401.781 where: short stacking energy: -150.047 Base-Backbone interact. energy: -0.010 local terms energy: -145.215266 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -609.078617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.078617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.280281 (E_RNA) where: Base-Base interactions energy: -446.485 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.201 local terms energy: -162.594101 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -50.807 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: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -605.789516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.789516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.106377 (E_RNA) where: Base-Base interactions energy: -444.016 where: short stacking energy: -173.049 Base-Backbone interact. energy: -0.003 local terms energy: -162.087202 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -51.749 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: 444 Temperature: 1.000000 Total energy: -593.681353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.681353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.083326 (E_RNA) where: Base-Base interactions energy: -431.086 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.043 local terms energy: -162.953829 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -49.270 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: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -594.776471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.776471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.790883 (E_RNA) where: Base-Base interactions energy: -438.067 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.001 local terms energy: -156.722709 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -52.037 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: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -593.560767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.560767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.760076 (E_RNA) where: Base-Base interactions energy: -433.170 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.000 local terms energy: -160.590049 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -574.672524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.672524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.142146 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.001 local terms energy: -144.876032 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -48.719 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: 444 Temperature: 1.200000 Total energy: -567.838964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.838964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.403562 (E_RNA) where: Base-Base interactions energy: -421.008 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.084 local terms energy: -147.888807 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -555.980538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.980538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.918461 (E_RNA) where: Base-Base interactions energy: -415.960 where: short stacking energy: -163.616 Base-Backbone interact. energy: 0.561 local terms energy: -143.860087 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -553.775102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.775102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.334769 (E_RNA) where: Base-Base interactions energy: -410.225 where: short stacking energy: -156.602 Base-Backbone interact. energy: -0.005 local terms energy: -144.370361 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -548.021214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.021214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.237029 (E_RNA) where: Base-Base interactions energy: -403.802 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.011 local terms energy: -145.424028 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -607.893633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.893633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.623453 (E_RNA) where: Base-Base interactions energy: -442.881 where: short stacking energy: -172.249 Base-Backbone interact. energy: -0.001 local terms energy: -165.742288 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -49.953 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: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -604.799835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.799835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.132934 (E_RNA) where: Base-Base interactions energy: -439.977 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.007 local terms energy: -165.192782 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -606.172517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.172517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.289280 (E_RNA) where: Base-Base interactions energy: -446.227 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.000 local terms energy: -160.517689 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -591.813692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.813692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.041885 (E_RNA) where: Base-Base interactions energy: -429.636 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.002 local terms energy: -162.404128 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.779 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: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -587.964336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.964336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.264927 (E_RNA) where: Base-Base interactions energy: -433.115 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.577 local terms energy: -154.573030 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -566.838138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.838138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.771351 (E_RNA) where: Base-Base interactions energy: -417.209 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.163 local terms energy: -150.399332 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -578.729181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.729181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.161009 (E_RNA) where: Base-Base interactions energy: -428.504 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.001 local terms energy: -150.655785 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -561.868046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.868046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.232270 (E_RNA) where: Base-Base interactions energy: -418.591 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.000 local terms energy: -143.641340 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -543.694482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.694482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.381825 (E_RNA) where: Base-Base interactions energy: -397.594 where: short stacking energy: -147.710 Base-Backbone interact. energy: -0.005 local terms energy: -146.782819 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -548.425849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.425849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.080138 (E_RNA) where: Base-Base interactions energy: -410.751 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.001 local terms energy: -138.328050 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -614.753686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.753686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.842764 (E_RNA) where: Base-Base interactions energy: -443.450 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.001 local terms energy: -171.391937 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -603.804156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.804156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.048257 (E_RNA) where: Base-Base interactions energy: -442.775 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.002 local terms energy: -161.271527 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -51.174 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: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -594.024275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.024275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.230566 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.001 local terms energy: -158.852698 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -50.216 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: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -593.399156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.399156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.820878 (E_RNA) where: Base-Base interactions energy: -433.053 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.002 local terms energy: -160.765521 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -589.090025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.090025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.094177 (E_RNA) where: Base-Base interactions energy: -432.390 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.000 local terms energy: -156.703714 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -590.543009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.543009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.695404 (E_RNA) where: Base-Base interactions energy: -436.707 where: short stacking energy: -169.181 Base-Backbone interact. energy: -0.009 local terms energy: -153.978755 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -569.582113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.582113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.265404 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.005 local terms energy: -147.790787 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -577.894395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.894395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.486542 (E_RNA) where: Base-Base interactions energy: -429.783 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.003 local terms energy: -149.776530 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -557.986023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.986023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.148066 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.031 local terms energy: -140.756298 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -543.521145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.521145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.032976 (E_RNA) where: Base-Base interactions energy: -407.979 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.123 local terms energy: -137.544624 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -612.851406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.851406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.072100 (E_RNA) where: Base-Base interactions energy: -445.350 where: short stacking energy: -173.289 Base-Backbone interact. energy: -0.000 local terms energy: -167.721384 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -604.008684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.008684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.233087 (E_RNA) where: Base-Base interactions energy: -439.676 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.584 local terms energy: -163.973459 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -50.254 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: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -596.613136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.613136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.933920 (E_RNA) where: Base-Base interactions energy: -435.595 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.004 local terms energy: -161.335614 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -599.391642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.391642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.522870 (E_RNA) where: Base-Base interactions energy: -443.136 where: short stacking energy: -174.767 Base-Backbone interact. energy: -0.015 local terms energy: -156.371338 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -586.708791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.708791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.850456 (E_RNA) where: Base-Base interactions energy: -427.842 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.004 local terms energy: -159.004319 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -48.948 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: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -575.432715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.432715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.848652 (E_RNA) where: Base-Base interactions energy: -417.105 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.019 local terms energy: -158.724303 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -575.743717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.743717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.333668 (E_RNA) where: Base-Base interactions energy: -421.138 where: short stacking energy: -159.193 Base-Backbone interact. energy: -0.043 local terms energy: -155.732767 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -574.593625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.593625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.810459 (E_RNA) where: Base-Base interactions energy: -418.918 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.281 local terms energy: -155.610783 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -51.302 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: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -543.736629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.736629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.475894 (E_RNA) where: Base-Base interactions energy: -395.858 where: short stacking energy: -147.427 Base-Backbone interact. energy: -0.023 local terms energy: -148.594905 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -46.076 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: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -550.953660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.953660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.698998 (E_RNA) where: Base-Base interactions energy: -413.655 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.125 local terms energy: -137.919057 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -608.934058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.934058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.447284 (E_RNA) where: Base-Base interactions energy: -446.310 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.001 local terms energy: -163.136621 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -51.954 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: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -603.580905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.580905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.838240 (E_RNA) where: Base-Base interactions energy: -438.295 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.042 local terms energy: -165.500906 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -602.069822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.069822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.526699 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -169.325 Base-Backbone interact. energy: 0.025 local terms energy: -164.443151 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -588.532953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.532953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.779176 (E_RNA) where: Base-Base interactions energy: -425.106 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.187 local terms energy: -165.193999 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -581.361203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.361203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.571892 (E_RNA) where: Base-Base interactions energy: -438.952 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.020 local terms energy: -142.600449 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -50.434 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: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -567.657507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.657507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.320511 (E_RNA) where: Base-Base interactions energy: -416.685 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.229 local terms energy: -151.406524 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -572.891259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.891259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.021570 (E_RNA) where: Base-Base interactions energy: -428.700 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.003 local terms energy: -144.317743 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -50.904 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: 448 Temperature: 1.250000 Total energy: -562.247654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.247654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.589677 (E_RNA) where: Base-Base interactions energy: -416.235 where: short stacking energy: -153.321 Base-Backbone interact. energy: -0.335 local terms energy: -146.019421 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -551.175063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.175063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.446978 (E_RNA) where: Base-Base interactions energy: -411.550 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.157 local terms energy: -140.167064 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -524.324639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.324639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.435655 (E_RNA) where: Base-Base interactions energy: -407.369 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.166 local terms energy: -116.900844 where: bonds (distance) C4'-P energy: -10.390 bonds (distance) P-C4' energy: -11.639 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -46.659 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: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -617.812840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.812840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.890503 (E_RNA) where: Base-Base interactions energy: -451.108 where: short stacking energy: -175.794 Base-Backbone interact. energy: -0.041 local terms energy: -166.740892 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -52.615 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: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -600.902565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.902565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.014777 (E_RNA) where: Base-Base interactions energy: -442.118 where: short stacking energy: -169.211 Base-Backbone interact. energy: -0.008 local terms energy: -158.887995 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -599.559400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.559400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.699091 (E_RNA) where: Base-Base interactions energy: -430.092 where: short stacking energy: -169.291 Base-Backbone interact. energy: -0.001 local terms energy: -169.606082 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -581.578839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.578839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034581 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.307 local terms energy: -160.510789 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -585.031796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.031796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.274834 (E_RNA) where: Base-Base interactions energy: -425.369 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.003 local terms energy: -159.902235 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -589.296685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.296685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.418129 (E_RNA) where: Base-Base interactions energy: -427.856 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.001 local terms energy: -161.561085 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -575.849960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.849960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.125377 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.002 local terms energy: -143.584773 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.909 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: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -552.411090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.411090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.006894 (E_RNA) where: Base-Base interactions energy: -412.454 where: short stacking energy: -159.977 Base-Backbone interact. energy: 0.753 local terms energy: -142.034042 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -555.458579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.458579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.806793 (E_RNA) where: Base-Base interactions energy: -419.328 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.016 local terms energy: -136.462968 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -47.935 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: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -525.553712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.553712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.896560 (E_RNA) where: Base-Base interactions energy: -391.050 where: short stacking energy: -141.742 Base-Backbone interact. energy: -0.045 local terms energy: -134.801633 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -604.094858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.094858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.440303 (E_RNA) where: Base-Base interactions energy: -439.208 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.004 local terms energy: -165.229241 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -608.360519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.360519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.643995 (E_RNA) where: Base-Base interactions energy: -439.701 where: short stacking energy: -171.237 Base-Backbone interact. energy: -0.122 local terms energy: -168.821029 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -595.508138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.508138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.799672 (E_RNA) where: Base-Base interactions energy: -436.433 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.165 local terms energy: -159.201474 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -49.172 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: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -593.162112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.162112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.671554 (E_RNA) where: Base-Base interactions energy: -435.267 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.010 local terms energy: -158.394154 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -47.931 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: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -591.124151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.124151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.295084 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -164.818 Base-Backbone interact. energy: -0.004 local terms energy: -152.291746 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -49.759 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: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -577.531462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.531462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.857944 (E_RNA) where: Base-Base interactions energy: -422.988 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.004 local terms energy: -154.865863 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -50.818 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: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -570.705596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.705596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.059561 (E_RNA) where: Base-Base interactions energy: -419.331 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.054 local terms energy: -151.674869 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -49.261 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: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -561.074061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.074061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.665712 (E_RNA) where: Base-Base interactions energy: -414.334 where: short stacking energy: -155.926 Base-Backbone interact. energy: -0.003 local terms energy: -147.782529 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -559.274795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.274795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.673823 (E_RNA) where: Base-Base interactions energy: -413.445 where: short stacking energy: -158.242 Base-Backbone interact. energy: -0.004 local terms energy: -146.225208 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -47.571 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: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -539.568806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.568806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.243371 (E_RNA) where: Base-Base interactions energy: -403.988 where: short stacking energy: -152.453 Base-Backbone interact. energy: -0.008 local terms energy: -136.248181 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -46.594 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: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -607.936391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.936391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.058871 (E_RNA) where: Base-Base interactions energy: -447.149 where: short stacking energy: -175.610 Base-Backbone interact. energy: -0.025 local terms energy: -160.884481 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -609.222406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.222406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.398546 (E_RNA) where: Base-Base interactions energy: -442.582 where: short stacking energy: -174.449 Base-Backbone interact. energy: -0.000 local terms energy: -166.816725 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -51.397 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -593.912050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.912050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.285733 (E_RNA) where: Base-Base interactions energy: -436.576 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.039 local terms energy: -157.671046 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -589.581872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.581872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.586925 (E_RNA) where: Base-Base interactions energy: -434.644 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.003 local terms energy: -154.939106 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -594.461013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.461013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.702243 (E_RNA) where: Base-Base interactions energy: -447.551 where: short stacking energy: -174.766 Base-Backbone interact. energy: -0.001 local terms energy: -147.532276 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -577.490286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.490286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.963772 (E_RNA) where: Base-Base interactions energy: -421.195 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.043 local terms energy: -156.726132 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -577.046750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.046750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.337055 (E_RNA) where: Base-Base interactions energy: -427.543 where: short stacking energy: -167.296 Base-Backbone interact. energy: 0.107 local terms energy: -149.900925 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -563.366806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.366806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.151812 (E_RNA) where: Base-Base interactions energy: -414.607 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.005 local terms energy: -149.539597 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -542.270454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.270454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.601364 (E_RNA) where: Base-Base interactions energy: -411.439 where: short stacking energy: -149.760 Base-Backbone interact. energy: 0.453 local terms energy: -135.519937 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -535.007777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.007777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.211918 (E_RNA) where: Base-Base interactions energy: -408.949 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.044 local terms energy: -126.219307 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -609.157160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.157160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.627085 (E_RNA) where: Base-Base interactions energy: -446.407 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.002 local terms energy: -163.218110 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -601.542849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.542849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.041941 (E_RNA) where: Base-Base interactions energy: -440.425 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.001 local terms energy: -161.615997 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.675 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: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -603.445960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.445960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.680905 (E_RNA) where: Base-Base interactions energy: -443.627 where: short stacking energy: -171.275 Base-Backbone interact. energy: -0.002 local terms energy: -160.051710 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -49.448 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: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -589.136890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.136890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.291650 (E_RNA) where: Base-Base interactions energy: -440.689 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.291 local terms energy: -148.311651 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -50.626 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: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -597.114562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.114562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.321847 (E_RNA) where: Base-Base interactions energy: -434.723 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.001 local terms energy: -162.597538 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -581.449255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.449255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957045 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.042 local terms energy: -159.539086 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -49.222 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: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -578.615358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.615358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.021262 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.168 local terms energy: -156.589123 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -52.692 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: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -568.275438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.275438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.610999 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.037 local terms energy: -140.562311 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -555.335493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.335493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.782451 (E_RNA) where: Base-Base interactions energy: -421.839 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.002 local terms energy: -133.941785 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -48.595 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: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -547.258300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.258300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.460089 (E_RNA) where: Base-Base interactions energy: -408.569 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.010 local terms energy: -138.880969 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -46.590 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: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -615.844133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.844133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.890367 (E_RNA) where: Base-Base interactions energy: -451.348 where: short stacking energy: -170.802 Base-Backbone interact. energy: -0.009 local terms energy: -164.533414 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -52.040 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: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -601.690741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.690741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.794945 (E_RNA) where: Base-Base interactions energy: -438.759 where: short stacking energy: -173.801 Base-Backbone interact. energy: -0.041 local terms energy: -162.994945 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -49.952 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: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -596.385701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.385701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.886199 (E_RNA) where: Base-Base interactions energy: -437.777 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.330 local terms energy: -158.779698 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -51.560 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: 453 Temperature: 1.050000 Total energy: -608.940902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.940902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.091120 (E_RNA) where: Base-Base interactions energy: -439.789 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.001 local terms energy: -169.301886 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -582.998449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.998449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.202566 (E_RNA) where: Base-Base interactions energy: -423.744 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.044 local terms energy: -159.845052 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.204 (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: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -573.625420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.625420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.842809 (E_RNA) where: Base-Base interactions energy: -423.695 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.002 local terms energy: -150.145356 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -570.401286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.401286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.626252 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.001 local terms energy: -147.193563 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -553.458794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.458794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.776474 (E_RNA) where: Base-Base interactions energy: -411.961 where: short stacking energy: -153.835 Base-Backbone interact. energy: -0.003 local terms energy: -141.812194 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -558.801610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.801610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.280777 (E_RNA) where: Base-Base interactions energy: -408.150 where: short stacking energy: -155.114 Base-Backbone interact. energy: 0.849 local terms energy: -151.979488 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -47.776 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: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -554.927055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.927055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.433897 (E_RNA) where: Base-Base interactions energy: -415.825 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.280 local terms energy: -140.289289 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -609.836313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.836313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.154081 (E_RNA) where: Base-Base interactions energy: -447.954 where: short stacking energy: -174.843 Base-Backbone interact. energy: -0.042 local terms energy: -162.158559 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -48.410 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: 454 Temperature: 0.950000 Total energy: -605.224605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.224605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.428563 (E_RNA) where: Base-Base interactions energy: -441.499 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.044 local terms energy: -163.885811 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -51.493 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: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -599.210335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.210335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.545160 (E_RNA) where: Base-Base interactions energy: -436.796 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.028 local terms energy: -162.721418 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -588.164153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.164153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.368465 (E_RNA) where: Base-Base interactions energy: -437.000 where: short stacking energy: -167.065 Base-Backbone interact. energy: -0.002 local terms energy: -151.366770 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -584.550783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.550783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.812660 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.003 local terms energy: -157.923692 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -572.781540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.781540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.207867 (E_RNA) where: Base-Base interactions energy: -424.933 where: short stacking energy: -164.227 Base-Backbone interact. energy: 0.905 local terms energy: -149.179584 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -51.582 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: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -570.893326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.893326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.123419 (E_RNA) where: Base-Base interactions energy: -420.380 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.005 local terms energy: -150.738726 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -568.627871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.627871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.685899 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.011 local terms energy: -143.869800 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -560.925581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.925581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.424388 (E_RNA) where: Base-Base interactions energy: -408.013 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.292 local terms energy: -153.119563 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -545.910772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.910772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.385079 (E_RNA) where: Base-Base interactions energy: -395.569 where: short stacking energy: -149.137 Base-Backbone interact. energy: -0.591 local terms energy: -152.409620 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -610.681795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.681795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.986259 (E_RNA) where: Base-Base interactions energy: -442.290 where: short stacking energy: -175.654 Base-Backbone interact. energy: -0.291 local terms energy: -168.405583 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -607.086848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.086848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.133936 (E_RNA) where: Base-Base interactions energy: -445.244 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.042 local terms energy: -161.847880 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -51.771 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: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -600.145871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.145871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.479054 (E_RNA) where: Base-Base interactions energy: -437.082 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.001 local terms energy: -163.396568 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.039 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: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -593.873673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.873673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.089287 (E_RNA) where: Base-Base interactions energy: -437.995 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.696149 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -584.942673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.942673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.402249 (E_RNA) where: Base-Base interactions energy: -436.502 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.003 local terms energy: -148.897671 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -575.393071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.393071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.028729 (E_RNA) where: Base-Base interactions energy: -415.983 where: short stacking energy: -159.080 Base-Backbone interact. energy: -0.003 local terms energy: -160.042609 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -556.658603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.658603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.269438 (E_RNA) where: Base-Base interactions energy: -410.675 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.003 local terms energy: -146.591721 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -572.971355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.971355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.363189 (E_RNA) where: Base-Base interactions energy: -422.356 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.147 local terms energy: -151.233161 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -556.371422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.371422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.629217 (E_RNA) where: Base-Base interactions energy: -423.995 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.042 local terms energy: -132.592373 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -556.508146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.508146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.168995 (E_RNA) where: Base-Base interactions energy: -415.150 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.003 local terms energy: -142.015822 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -45.071 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: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -615.356660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.356660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.766422 (E_RNA) where: Base-Base interactions energy: -448.460 where: short stacking energy: -178.866 Base-Backbone interact. energy: -0.008 local terms energy: -167.298357 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -48.813 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: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -604.646890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.646890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.036639 (E_RNA) where: Base-Base interactions energy: -444.502 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.001 local terms energy: -160.534144 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -603.325413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.325413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.610697 (E_RNA) where: Base-Base interactions energy: -432.286 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.049 local terms energy: -171.275348 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -51.951 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: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -600.380055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.380055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.727260 (E_RNA) where: Base-Base interactions energy: -436.065 where: short stacking energy: -170.353 Base-Backbone interact. energy: -0.002 local terms energy: -164.669196 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.347 (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: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -583.435593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.435593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.152887 (E_RNA) where: Base-Base interactions energy: -431.623 where: short stacking energy: -173.612 Base-Backbone interact. energy: -0.051 local terms energy: -152.478699 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -48.325 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: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -576.445155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.445155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.584398 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.002 local terms energy: -143.129624 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -48.030 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: 456 Temperature: 1.200000 Total energy: -566.944014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.944014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.091700 (E_RNA) where: Base-Base interactions energy: -418.662 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.103 local terms energy: -148.923257 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -550.201047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.201047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.390818 (E_RNA) where: Base-Base interactions energy: -416.103 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.003 local terms energy: -134.285252 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -563.819008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.819008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.079558 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.002 local terms energy: -149.321368 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -47.331 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: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -552.846958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.846958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.167428 (E_RNA) where: Base-Base interactions energy: -410.765 where: short stacking energy: -158.463 Base-Backbone interact. energy: 0.314 local terms energy: -142.716197 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -47.279 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: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -611.369660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.369660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.497497 (E_RNA) where: Base-Base interactions energy: -444.502 where: short stacking energy: -172.291 Base-Backbone interact. energy: -0.003 local terms energy: -166.992203 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -613.348554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.348554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.676953 (E_RNA) where: Base-Base interactions energy: -450.937 where: short stacking energy: -174.933 Base-Backbone interact. energy: -0.003 local terms energy: -162.737179 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -607.365237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.365237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.569892 (E_RNA) where: Base-Base interactions energy: -434.668 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.001 local terms energy: -172.900559 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -590.936996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.936996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.142005 (E_RNA) where: Base-Base interactions energy: -427.099 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.003 local terms energy: -164.039537 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -582.986025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.986025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.339691 (E_RNA) where: Base-Base interactions energy: -434.774 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.001 local terms energy: -148.564685 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -578.743559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.743559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.871527 (E_RNA) where: Base-Base interactions energy: -421.970 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.041 local terms energy: -157.132627 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -569.562114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.562114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.186217 (E_RNA) where: Base-Base interactions energy: -416.489 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.005 local terms energy: -153.691947 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -570.399325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.399325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.757101 (E_RNA) where: Base-Base interactions energy: -418.662 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.002 local terms energy: -152.094029 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -48.721 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: 457 Temperature: 1.300000 Total energy: -553.713304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.713304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.975854 (E_RNA) where: Base-Base interactions energy: -402.521 where: short stacking energy: -150.888 Base-Backbone interact. energy: -0.000 local terms energy: -151.454544 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -551.662734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.662734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.444664 (E_RNA) where: Base-Base interactions energy: -398.513 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.002 local terms energy: -153.929676 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -616.207495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.207495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.249806 (E_RNA) where: Base-Base interactions energy: -445.260 where: short stacking energy: -174.692 Base-Backbone interact. energy: -0.001 local terms energy: -170.988876 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -51.910 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: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -608.478042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.478042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.758011 (E_RNA) where: Base-Base interactions energy: -451.057 where: short stacking energy: -175.817 Base-Backbone interact. energy: -0.042 local terms energy: -157.658968 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -50.052 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: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -602.034696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.034696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.581944 (E_RNA) where: Base-Base interactions energy: -435.955 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.129 local terms energy: -166.497896 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -603.331996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.331996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.424049 (E_RNA) where: Base-Base interactions energy: -444.877 where: short stacking energy: -170.054 Base-Backbone interact. energy: -0.402 local terms energy: -158.145192 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -49.624 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: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -578.384947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.384947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.683491 (E_RNA) where: Base-Base interactions energy: -431.351 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.123 local terms energy: -147.208947 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -48.641 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: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -583.636648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.636648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.063467 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.001 local terms energy: -153.778090 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -580.035188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.035188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.618594 (E_RNA) where: Base-Base interactions energy: -430.408 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.395 local terms energy: -149.815109 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -49.358 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: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -570.751257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.751257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.482830 (E_RNA) where: Base-Base interactions energy: -420.168 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.000 local terms energy: -151.314339 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -562.851205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.851205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.230841 (E_RNA) where: Base-Base interactions energy: -422.601 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.002 local terms energy: -141.769435 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -549.598805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.598805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.152426 (E_RNA) where: Base-Base interactions energy: -407.378 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.003 local terms energy: -142.772043 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -613.368219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.368219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.511475 (E_RNA) where: Base-Base interactions energy: -442.263 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.282 local terms energy: -170.966715 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -609.840207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.840207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.070571 (E_RNA) where: Base-Base interactions energy: -443.939 where: short stacking energy: -173.795 Base-Backbone interact. energy: -0.239 local terms energy: -165.892851 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -590.398978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.398978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.415394 (E_RNA) where: Base-Base interactions energy: -429.916 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.001 local terms energy: -161.839990 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -596.926313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.926313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.106807 (E_RNA) where: Base-Base interactions energy: -439.024 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.025 local terms energy: -158.057939 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -52.857 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: 459 Temperature: 1.100000 Total energy: -584.991100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.991100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.505395 (E_RNA) where: Base-Base interactions energy: -422.401 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.000 local terms energy: -163.548697 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -579.847357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.847357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.037819 (E_RNA) where: Base-Base interactions energy: -429.058 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.294 local terms energy: -150.685840 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -570.108755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.108755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.964265 (E_RNA) where: Base-Base interactions energy: -424.239 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.006 local terms energy: -146.719733 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -572.251502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.251502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.608216 (E_RNA) where: Base-Base interactions energy: -429.000 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.166 local terms energy: -143.982723 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -562.885833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.885833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.516065 (E_RNA) where: Base-Base interactions energy: -417.434 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.004 local terms energy: -146.078258 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -46.546 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: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -553.322114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.322114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.663155 (E_RNA) where: Base-Base interactions energy: -402.933 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.123 local terms energy: -150.607138 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -612.696734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.696734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.216399 (E_RNA) where: Base-Base interactions energy: -445.804 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.001 local terms energy: -167.410883 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -606.377081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.377081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.484329 (E_RNA) where: Base-Base interactions energy: -445.153 where: short stacking energy: -172.658 Base-Backbone interact. energy: -0.001 local terms energy: -161.330337 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -598.759546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.759546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.921717 (E_RNA) where: Base-Base interactions energy: -443.640 where: short stacking energy: -174.337 Base-Backbone interact. energy: -0.291 local terms energy: -154.990013 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -597.470207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.470207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.688564 (E_RNA) where: Base-Base interactions energy: -441.957 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.125 local terms energy: -155.606051 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -587.784781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.784781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.206142 (E_RNA) where: Base-Base interactions energy: -423.046 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.000 local terms energy: -165.159592 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -578.117197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.117197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.350577 (E_RNA) where: Base-Base interactions energy: -423.455 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.017 local terms energy: -155.184591 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -556.783663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.783663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.136228 (E_RNA) where: Base-Base interactions energy: -426.032 where: short stacking energy: -161.165 Base-Backbone interact. energy: -0.124 local terms energy: -130.980153 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -45.683 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: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -563.388583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.388583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.756731 (E_RNA) where: Base-Base interactions energy: -422.924 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.001 local terms energy: -140.831251 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -560.910479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.910479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.219391 (E_RNA) where: Base-Base interactions energy: -415.161 where: short stacking energy: -155.317 Base-Backbone interact. energy: -0.001 local terms energy: -146.057805 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -48.209 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: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -547.844285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.844285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.067536 (E_RNA) where: Base-Base interactions energy: -412.664 where: short stacking energy: -159.007 Base-Backbone interact. energy: -0.007 local terms energy: -135.396760 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -48.465 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: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -615.820517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.820517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.918700 (E_RNA) where: Base-Base interactions energy: -444.629 where: short stacking energy: -170.227 Base-Backbone interact. energy: -0.015 local terms energy: -171.274692 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -49.600 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: 461 Temperature: 0.950000 Total energy: -610.474335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.474335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.525641 (E_RNA) where: Base-Base interactions energy: -444.915 where: short stacking energy: -174.029 Base-Backbone interact. energy: -0.001 local terms energy: -165.609486 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -50.807 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: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -598.758712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.758712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.877573 (E_RNA) where: Base-Base interactions energy: -440.213 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.003 local terms energy: -158.662340 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -51.507 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: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -588.645147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.645147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.815097 (E_RNA) where: Base-Base interactions energy: -427.625 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.003 local terms energy: -161.187159 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -590.885363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.885363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.040287 (E_RNA) where: Base-Base interactions energy: -433.396 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.002 local terms energy: -157.642471 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -49.415 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: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -576.525436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.525436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.841597 (E_RNA) where: Base-Base interactions energy: -421.973 where: short stacking energy: -158.746 Base-Backbone interact. energy: -0.001 local terms energy: -154.867415 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -46.692 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: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -576.998002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.998002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.233420 (E_RNA) where: Base-Base interactions energy: -419.162 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.009 local terms energy: -158.061706 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -566.552367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.552367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.673317 (E_RNA) where: Base-Base interactions energy: -425.680 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.001 local terms energy: -144.602318 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -552.879705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.879705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.434723 (E_RNA) where: Base-Base interactions energy: -410.161 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.490 local terms energy: -142.783835 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -48.009 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: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -553.372885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.372885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.724636 (E_RNA) where: Base-Base interactions energy: -414.349 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.003 local terms energy: -139.372505 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -51.072 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: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -619.099453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.099453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.289626 (E_RNA) where: Base-Base interactions energy: -447.568 where: short stacking energy: -174.719 Base-Backbone interact. energy: -0.001 local terms energy: -171.720692 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -53.321 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: 462 Temperature: 0.950000 Total energy: -616.239668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.239668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.392179 (E_RNA) where: Base-Base interactions energy: -447.419 where: short stacking energy: -174.417 Base-Backbone interact. energy: -0.001 local terms energy: -168.971980 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -593.867868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.867868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.970207 (E_RNA) where: Base-Base interactions energy: -429.859 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.007 local terms energy: -164.103554 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -48.954 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: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -592.560908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.560908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.593572 (E_RNA) where: Base-Base interactions energy: -440.743 where: short stacking energy: -175.478 Base-Backbone interact. energy: -0.000 local terms energy: -151.850066 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -584.589977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.589977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.990010 (E_RNA) where: Base-Base interactions energy: -426.382 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.003 local terms energy: -158.604786 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -579.423583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.423583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.655775 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.003 local terms energy: -143.545256 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -571.140338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.140338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.370368 (E_RNA) where: Base-Base interactions energy: -422.557 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.149 local terms energy: -149.724752 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -576.871248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.871248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.511342 (E_RNA) where: Base-Base interactions energy: -432.373 where: short stacking energy: -166.233 Base-Backbone interact. energy: -0.045 local terms energy: -145.093403 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -565.024701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.024701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.381206 (E_RNA) where: Base-Base interactions energy: -417.089 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.588 local terms energy: -147.704042 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -50.726 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: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -559.190893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.190893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.604381 (E_RNA) where: Base-Base interactions energy: -417.244 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.002 local terms energy: -142.358170 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -611.956619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.956619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.016913 (E_RNA) where: Base-Base interactions energy: -455.205 where: short stacking energy: -181.911 Base-Backbone interact. energy: -0.002 local terms energy: -156.810100 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -611.056187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.056187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.228437 (E_RNA) where: Base-Base interactions energy: -442.220 where: short stacking energy: -174.679 Base-Backbone interact. energy: -0.001 local terms energy: -169.008015 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -588.320911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.320911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.556426 (E_RNA) where: Base-Base interactions energy: -422.244 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.003 local terms energy: -166.309305 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -45.189 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: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -595.911339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.911339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.398145 (E_RNA) where: Base-Base interactions energy: -434.207 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.005 local terms energy: -162.185930 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -583.437163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.437163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.001260 (E_RNA) where: Base-Base interactions energy: -422.728 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.001 local terms energy: -161.360637 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.564 (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: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -572.999858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.999858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.244402 (E_RNA) where: Base-Base interactions energy: -431.723 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.285 local terms energy: -143.716942 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -572.925440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.925440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.440831 (E_RNA) where: Base-Base interactions energy: -410.091 where: short stacking energy: -152.765 Base-Backbone interact. energy: -0.222 local terms energy: -163.128568 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -563.956853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.956853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.061799 (E_RNA) where: Base-Base interactions energy: -423.339 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.005 local terms energy: -140.718645 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -50.599 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: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -559.239248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.239248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.269994 (E_RNA) where: Base-Base interactions energy: -418.745 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.463 local terms energy: -140.061310 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -561.183199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.183199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.858491 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -163.136 Base-Backbone interact. energy: 0.300 local terms energy: -148.668426 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -49.026 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: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -618.177837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.177837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.240842 (E_RNA) where: Base-Base interactions energy: -450.703 where: short stacking energy: -176.556 Base-Backbone interact. energy: -0.000 local terms energy: -167.536993 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -52.416 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: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -603.174543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.174543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.477408 (E_RNA) where: Base-Base interactions energy: -434.437 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.890 local terms energy: -168.150113 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -594.884763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.884763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.311715 (E_RNA) where: Base-Base interactions energy: -437.689 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.001 local terms energy: -157.621667 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -50.458 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: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -592.701832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.701832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.965522 (E_RNA) where: Base-Base interactions energy: -433.707 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.000 local terms energy: -159.257777 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -581.379968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.379968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.726532 (E_RNA) where: Base-Base interactions energy: -422.966 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.123 local terms energy: -159.243861 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -590.359432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.359432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.504359 (E_RNA) where: Base-Base interactions energy: -427.812 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.001 local terms energy: -162.691001 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -50.374 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: 464 Temperature: 1.200000 Total energy: -561.128504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.128504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.372868 (E_RNA) where: Base-Base interactions energy: -420.398 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.002 local terms energy: -142.097677 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -564.539068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.539068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.794331 (E_RNA) where: Base-Base interactions energy: -423.598 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.005 local terms energy: -141.237343 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -558.250841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.250841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.456838 (E_RNA) where: Base-Base interactions energy: -422.761 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.003 local terms energy: -135.692230 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -49.022 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: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -553.404293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.404293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.109110 (E_RNA) where: Base-Base interactions energy: -407.577 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.008 local terms energy: -146.523793 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -50.695 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: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -614.113621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.113621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.439894 (E_RNA) where: Base-Base interactions energy: -444.833 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.000 local terms energy: -169.606671 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -51.013 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: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -605.213361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.213361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.378801 (E_RNA) where: Base-Base interactions energy: -438.498 where: short stacking energy: -167.721 Base-Backbone interact. energy: -0.000 local terms energy: -166.880476 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -50.595 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: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -606.720371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.720371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.785502 (E_RNA) where: Base-Base interactions energy: -441.583 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.001 local terms energy: -165.202082 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -570.826753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.826753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.154624 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -158.404 Base-Backbone interact. energy: -0.006 local terms energy: -153.153893 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -587.919463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.919463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.059664 (E_RNA) where: Base-Base interactions energy: -435.255 where: short stacking energy: -168.025 Base-Backbone interact. energy: -0.001 local terms energy: -152.803494 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -49.957 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: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -580.209964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.209964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.864869 (E_RNA) where: Base-Base interactions energy: -429.178 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.002 local terms energy: -151.685324 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -570.628968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.628968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.840806 (E_RNA) where: Base-Base interactions energy: -430.397 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.005 local terms energy: -140.438436 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -566.792092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.792092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.393006 (E_RNA) where: Base-Base interactions energy: -417.413 where: short stacking energy: -157.604 Base-Backbone interact. energy: -1.177 local terms energy: -148.802937 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -574.637132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.637132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.816028 (E_RNA) where: Base-Base interactions energy: -420.135 where: short stacking energy: -160.236 Base-Backbone interact. energy: 0.308 local terms energy: -155.546146 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -541.075218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.075218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.989942 (E_RNA) where: Base-Base interactions energy: -399.801 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.590 local terms energy: -142.691258 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -610.962228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.962228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.214119 (E_RNA) where: Base-Base interactions energy: -446.365 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.003 local terms energy: -164.846534 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -607.073992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.073992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.314846 (E_RNA) where: Base-Base interactions energy: -446.044 where: short stacking energy: -175.002 Base-Backbone interact. energy: -0.003 local terms energy: -161.268199 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -50.746 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: 466 Temperature: 1.000000 Total energy: -589.155069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.155069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.239313 (E_RNA) where: Base-Base interactions energy: -432.284 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.038 local terms energy: -156.917613 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -593.236718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.236718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.327810 (E_RNA) where: Base-Base interactions energy: -426.168 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.000 local terms energy: -167.159557 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -593.762420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.762420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010122 (E_RNA) where: Base-Base interactions energy: -437.651 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.419 local terms energy: -155.939874 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -51.448 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: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -571.524702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.524702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.780755 (E_RNA) where: Base-Base interactions energy: -422.675 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.003 local terms energy: -149.102451 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -565.822033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.822033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.064647 (E_RNA) where: Base-Base interactions energy: -409.621 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.007 local terms energy: -156.594814 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -561.994057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.994057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.678016 (E_RNA) where: Base-Base interactions energy: -421.344 where: short stacking energy: -165.059 Base-Backbone interact. energy: 1.406 local terms energy: -142.739339 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -562.643579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.643579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.995502 (E_RNA) where: Base-Base interactions energy: -410.237 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.093 local terms energy: -152.665303 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -568.021364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.021364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.183402 (E_RNA) where: Base-Base interactions energy: -409.798 where: short stacking energy: -152.427 Base-Backbone interact. energy: -0.001 local terms energy: -158.384424 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -614.209501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.209501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.384222 (E_RNA) where: Base-Base interactions energy: -443.924 where: short stacking energy: -172.548 Base-Backbone interact. energy: -0.004 local terms energy: -170.456330 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -599.256619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.256619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.526279 (E_RNA) where: Base-Base interactions energy: -434.710 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.076 local terms energy: -164.740148 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.064 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: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -601.685501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.685501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.953208 (E_RNA) where: Base-Base interactions energy: -440.539 where: short stacking energy: -172.522 Base-Backbone interact. energy: -0.007 local terms energy: -161.407138 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -590.907743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.907743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.050683 (E_RNA) where: Base-Base interactions energy: -435.557 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.156 local terms energy: -155.337024 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -590.087936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.087936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.349572 (E_RNA) where: Base-Base interactions energy: -432.916 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.001 local terms energy: -157.432722 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -49.971 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: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -573.421619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.421619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.786745 (E_RNA) where: Base-Base interactions energy: -436.882 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.001 local terms energy: -138.321833 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -571.959839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.959839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.071563 (E_RNA) where: Base-Base interactions energy: -421.831 where: short stacking energy: -161.647 Base-Backbone interact. energy: 0.833 local terms energy: -151.073390 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -47.227 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: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -567.647312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.647312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.896105 (E_RNA) where: Base-Base interactions energy: -419.363 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.001 local terms energy: -148.532194 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -49.798 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: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -547.547608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.547608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.640634 (E_RNA) where: Base-Base interactions energy: -408.979 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.054 local terms energy: -138.608170 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -44.751 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: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -556.903026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.903026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.336456 (E_RNA) where: Base-Base interactions energy: -424.322 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.006 local terms energy: -133.008540 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -606.022302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.022302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.107621 (E_RNA) where: Base-Base interactions energy: -437.035 where: short stacking energy: -167.886 Base-Backbone interact. energy: -0.000 local terms energy: -169.072345 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -604.384562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.384562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.723996 (E_RNA) where: Base-Base interactions energy: -445.858 where: short stacking energy: -172.180 Base-Backbone interact. energy: -0.041 local terms energy: -158.825242 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -602.214454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.214454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.408706 (E_RNA) where: Base-Base interactions energy: -439.258 where: short stacking energy: -171.938 Base-Backbone interact. energy: -0.001 local terms energy: -163.149695 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -599.210720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.210720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.912389 (E_RNA) where: Base-Base interactions energy: -442.049 where: short stacking energy: -173.471 Base-Backbone interact. energy: -0.001 local terms energy: -157.862750 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -49.018 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: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -582.643940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.643940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.847358 (E_RNA) where: Base-Base interactions energy: -434.625 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.002 local terms energy: -148.220980 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -573.285973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.285973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.496385 (E_RNA) where: Base-Base interactions energy: -422.813 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.002 local terms energy: -150.681490 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -50.516 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: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -567.353028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.353028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.862650 (E_RNA) where: Base-Base interactions energy: -420.842 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.001 local terms energy: -147.992691 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -575.764919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.764919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.663433 (E_RNA) where: Base-Base interactions energy: -419.562 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.281 local terms energy: -156.820598 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -50.646 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: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -557.958938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.958938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.923751 (E_RNA) where: Base-Base interactions energy: -411.273 where: short stacking energy: -157.178 Base-Backbone interact. energy: -0.529 local terms energy: -147.122303 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -555.560321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.560321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.658202 (E_RNA) where: Base-Base interactions energy: -419.187 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.123 local terms energy: -136.348784 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -47.766 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: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -610.660026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.660026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.791850 (E_RNA) where: Base-Base interactions energy: -446.590 where: short stacking energy: -174.771 Base-Backbone interact. energy: -0.002 local terms energy: -164.495169 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -605.449110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.449110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.798094 (E_RNA) where: Base-Base interactions energy: -443.335 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.000 local terms energy: -162.462578 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -51.020 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: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -595.957195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.957195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.499608 (E_RNA) where: Base-Base interactions energy: -437.220 where: short stacking energy: -173.557 Base-Backbone interact. energy: -0.001 local terms energy: -159.278339 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -49.538 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: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -582.996587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.996587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.337147 (E_RNA) where: Base-Base interactions energy: -430.646 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.006 local terms energy: -152.685647 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -583.099615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.099615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.124513 (E_RNA) where: Base-Base interactions energy: -426.202 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.001 local terms energy: -156.921507 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -47.063 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: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -582.921662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.921662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.297434 (E_RNA) where: Base-Base interactions energy: -435.438 where: short stacking energy: -170.808 Base-Backbone interact. energy: -0.000 local terms energy: -147.859065 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -571.354148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.354148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.156888 (E_RNA) where: Base-Base interactions energy: -419.975 where: short stacking energy: -162.136 Base-Backbone interact. energy: -0.299 local terms energy: -151.883487 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -570.800316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.800316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.305766 (E_RNA) where: Base-Base interactions energy: -417.119 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.080 local terms energy: -154.106744 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -551.826762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.826762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.217366 (E_RNA) where: Base-Base interactions energy: -410.705 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.003 local terms energy: -141.509155 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -555.868539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.868539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.143430 (E_RNA) where: Base-Base interactions energy: -412.764 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.634 local terms energy: -142.744518 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -47.184 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: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -603.224060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.224060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.351926 (E_RNA) where: Base-Base interactions energy: -446.237 where: short stacking energy: -174.652 Base-Backbone interact. energy: -0.050 local terms energy: -157.998155 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -609.291322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.291322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.360620 (E_RNA) where: Base-Base interactions energy: -454.346 where: short stacking energy: -174.612 Base-Backbone interact. energy: -0.278 local terms energy: -154.736039 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -603.882769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.882769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.097426 (E_RNA) where: Base-Base interactions energy: -437.065 where: short stacking energy: -173.362 Base-Backbone interact. energy: -0.042 local terms energy: -167.278039 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -591.582987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.582987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.896198 (E_RNA) where: Base-Base interactions energy: -428.632 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.051 local terms energy: -163.213197 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -583.982123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.982123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.346474 (E_RNA) where: Base-Base interactions energy: -431.551 where: short stacking energy: -163.657 Base-Backbone interact. energy: 2.655 local terms energy: -155.449844 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -582.816014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.816014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.397955 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.002 local terms energy: -161.249534 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -49.396 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: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -573.824858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.824858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.233740 (E_RNA) where: Base-Base interactions energy: -426.654 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.001 local terms energy: -147.578759 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -563.570409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.570409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.698965 (E_RNA) where: Base-Base interactions energy: -423.173 where: short stacking energy: -162.229 Base-Backbone interact. energy: 0.045 local terms energy: -140.570080 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -47.412 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: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -549.514064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.514064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.637914 (E_RNA) where: Base-Base interactions energy: -413.005 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.487 local terms energy: -136.146753 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -45.984 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: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -548.047644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.047644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.304894 (E_RNA) where: Base-Base interactions energy: -410.949 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.566 local terms energy: -136.789854 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -600.995392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.995392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.215498 (E_RNA) where: Base-Base interactions energy: -440.910 where: short stacking energy: -173.471 Base-Backbone interact. energy: -0.123 local terms energy: -163.847254 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.664 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -607.534370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.534370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.993179 (E_RNA) where: Base-Base interactions energy: -441.929 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.041 local terms energy: -166.825855 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -601.192173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.192173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.440850 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -173.787 Base-Backbone interact. energy: -0.003 local terms energy: -160.753125 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -48.538 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: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -598.092932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.092932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.488563 (E_RNA) where: Base-Base interactions energy: -430.310 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.041 local terms energy: -168.137095 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -581.070771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.070771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.373670 (E_RNA) where: Base-Base interactions energy: -422.381 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.011 local terms energy: -158.981863 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -50.995 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: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -576.551158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.551158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.743913 (E_RNA) where: Base-Base interactions energy: -418.155 where: short stacking energy: -156.156 Base-Backbone interact. energy: -0.006 local terms energy: -158.583393 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -48.971 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: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -574.413593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.413593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.620178 (E_RNA) where: Base-Base interactions energy: -420.725 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.001 local terms energy: -153.894158 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -49.552 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: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -568.169085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.169085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.433937 (E_RNA) where: Base-Base interactions energy: -420.614 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.000 local terms energy: -147.819090 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -548.033880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.033880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.381217 (E_RNA) where: Base-Base interactions energy: -408.115 where: short stacking energy: -153.110 Base-Backbone interact. energy: -0.002 local terms energy: -140.263456 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -543.653214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.653214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.377291 (E_RNA) where: Base-Base interactions energy: -406.246 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.006 local terms energy: -138.125267 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -601.423771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.423771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.594356 (E_RNA) where: Base-Base interactions energy: -448.291 where: short stacking energy: -171.171 Base-Backbone interact. energy: 0.154 local terms energy: -154.531257 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -596.035289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.035289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.501565 (E_RNA) where: Base-Base interactions energy: -433.723 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.002 local terms energy: -164.695833 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -593.463735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.463735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.942853 (E_RNA) where: Base-Base interactions energy: -435.648 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.258 local terms energy: -158.036535 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -50.695 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: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -595.488148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.488148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.680112 (E_RNA) where: Base-Base interactions energy: -438.852 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.001 local terms energy: -156.827097 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -51.023 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: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -583.990327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.990327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.206508 (E_RNA) where: Base-Base interactions energy: -435.922 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.001 local terms energy: -148.283366 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -50.602 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: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -582.844156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.844156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.076833 (E_RNA) where: Base-Base interactions energy: -429.450 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.001 local terms energy: -153.626565 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.106 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: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -570.139372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.139372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.551875 (E_RNA) where: Base-Base interactions energy: -421.986 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.002 local terms energy: -148.563880 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -573.938997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.938997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.412201 (E_RNA) where: Base-Base interactions energy: -413.716 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.012 local terms energy: -160.683875 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -560.313548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.313548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.845872 (E_RNA) where: Base-Base interactions energy: -422.283 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.212 local terms energy: -138.350437 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -541.499819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.499819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.704093 (E_RNA) where: Base-Base interactions energy: -417.419 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.004 local terms energy: -124.280481 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -602.968565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.968565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.297808 (E_RNA) where: Base-Base interactions energy: -444.909 where: short stacking energy: -175.702 Base-Backbone interact. energy: -0.041 local terms energy: -159.075487 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -606.660054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.660054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.827978 (E_RNA) where: Base-Base interactions energy: -452.165 where: short stacking energy: -176.073 Base-Backbone interact. energy: -0.158 local terms energy: -154.504526 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -49.977 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: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -602.894367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.894367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.151962 (E_RNA) where: Base-Base interactions energy: -445.031 where: short stacking energy: -174.673 Base-Backbone interact. energy: -0.046 local terms energy: -158.876320 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -586.193533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.193533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.441151 (E_RNA) where: Base-Base interactions energy: -435.082 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.001 local terms energy: -151.357941 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -48.924 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: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -586.968255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.968255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.398089 (E_RNA) where: Base-Base interactions energy: -431.051 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.001 local terms energy: -156.346111 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -49.461 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: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -576.811639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.811639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.932928 (E_RNA) where: Base-Base interactions energy: -426.560 where: short stacking energy: -158.116 Base-Backbone interact. energy: -0.001 local terms energy: -150.371157 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -567.017028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.017028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.349250 (E_RNA) where: Base-Base interactions energy: -417.553 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.010 local terms energy: -149.786906 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -566.651166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.651166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.899258 (E_RNA) where: Base-Base interactions energy: -420.508 where: short stacking energy: -158.306 Base-Backbone interact. energy: 1.998 local terms energy: -148.389607 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -47.465 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: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -561.985857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.985857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.165179 (E_RNA) where: Base-Base interactions energy: -426.491 where: short stacking energy: -163.066 Base-Backbone interact. energy: -0.012 local terms energy: -135.662737 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -560.451090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.451090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.013358 (E_RNA) where: Base-Base interactions energy: -418.588 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.158 local terms energy: -142.267664 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -604.585927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.585927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.687215 (E_RNA) where: Base-Base interactions energy: -443.256 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.043 local terms energy: -161.388888 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -49.720 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: 474 Temperature: 0.950000 Total energy: -596.324506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.324506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.398898 (E_RNA) where: Base-Base interactions energy: -440.978 where: short stacking energy: -172.416 Base-Backbone interact. energy: -0.010 local terms energy: -155.982414 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -609.770693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.770693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.880664 (E_RNA) where: Base-Base interactions energy: -444.671 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.002 local terms energy: -165.207977 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -573.515005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.515005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.740727 (E_RNA) where: Base-Base interactions energy: -417.862 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.282 local terms energy: -155.596612 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -581.804486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.804486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.282180 (E_RNA) where: Base-Base interactions energy: -427.407 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.157 local terms energy: -154.718612 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -48.260 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: 474 Temperature: 1.150000 Total energy: -580.724299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.724299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.965159 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.010 local terms energy: -151.228990 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -573.529774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.529774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.866029 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.002 local terms energy: -147.188424 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -50.729 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: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -565.103026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.103026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.685891 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.005 local terms energy: -150.266402 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -550.095411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.095411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.449697 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -157.178 Base-Backbone interact. energy: -0.001 local terms energy: -136.414181 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -539.944711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.944711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.003159 (E_RNA) where: Base-Base interactions energy: -407.620 where: short stacking energy: -155.398 Base-Backbone interact. energy: -0.010 local terms energy: -132.373843 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -46.898 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: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -619.684804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.684804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.925203 (E_RNA) where: Base-Base interactions energy: -445.906 where: short stacking energy: -177.608 Base-Backbone interact. energy: -0.413 local terms energy: -173.606482 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -607.254582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.254582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.016590 (E_RNA) where: Base-Base interactions energy: -439.034 where: short stacking energy: -174.163 Base-Backbone interact. energy: -0.004 local terms energy: -168.979045 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -52.778 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: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -589.512124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.512124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.699130 (E_RNA) where: Base-Base interactions energy: -431.266 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.001 local terms energy: -158.431621 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.593 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: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -586.680973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.680973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.747525 (E_RNA) where: Base-Base interactions energy: -435.966 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.004 local terms energy: -150.777599 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -581.672418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.672418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034659 (E_RNA) where: Base-Base interactions energy: -429.159 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.000 local terms energy: -152.875550 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -587.390254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.390254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.684702 (E_RNA) where: Base-Base interactions energy: -434.953 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.001 local terms energy: -152.730466 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -579.377368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.377368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.556220 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -163.287 Base-Backbone interact. energy: -0.001 local terms energy: -149.252613 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -50.908 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: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -573.661495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.661495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.771937 (E_RNA) where: Base-Base interactions energy: -420.330 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.413 local terms energy: -153.028407 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -543.374430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.374430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.850786 (E_RNA) where: Base-Base interactions energy: -412.024 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.002 local terms energy: -131.824610 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -46.649 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: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -549.606844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.606844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.789944 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.592 local terms energy: -136.685009 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -48.702 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: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -619.788230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.788230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.907365 (E_RNA) where: Base-Base interactions energy: -450.460 where: short stacking energy: -172.257 Base-Backbone interact. energy: -0.000 local terms energy: -170.451077 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -53.704 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -609.606874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.606874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.721835 (E_RNA) where: Base-Base interactions energy: -443.431 where: short stacking energy: -173.442 Base-Backbone interact. energy: -0.001 local terms energy: -166.289323 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -598.505308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.505308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.795056 (E_RNA) where: Base-Base interactions energy: -438.365 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.000 local terms energy: -160.429487 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -49.216 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: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -592.322551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.322551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.530024 (E_RNA) where: Base-Base interactions energy: -437.303 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.004 local terms energy: -155.222754 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -598.540936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.540936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.955199 (E_RNA) where: Base-Base interactions energy: -437.182 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.213 local terms energy: -161.654571 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -570.887173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.887173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.304943 (E_RNA) where: Base-Base interactions energy: -428.647 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.238 local terms energy: -142.419348 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -47.350 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: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -574.348264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.348264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.719208 (E_RNA) where: Base-Base interactions energy: -420.626 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.001 local terms energy: -154.092502 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -50.187 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: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -575.447479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.447479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.530605 (E_RNA) where: Base-Base interactions energy: -429.724 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.412 local terms energy: -145.474247 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -545.584023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.584023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.794905 (E_RNA) where: Base-Base interactions energy: -398.141 where: short stacking energy: -148.697 Base-Backbone interact. energy: -0.001 local terms energy: -147.652649 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -553.165943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.165943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.466654 (E_RNA) where: Base-Base interactions energy: -416.553 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.003 local terms energy: -136.910519 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -48.772 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: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -612.952950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.952950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.282112 (E_RNA) where: Base-Base interactions energy: -445.030 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.239 local terms energy: -168.013989 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -47.498 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: 477 Temperature: 0.950000 Total energy: -606.603377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.603377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.904705 (E_RNA) where: Base-Base interactions energy: -440.358 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.211 local terms energy: -166.335575 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -597.763015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.763015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.347865 (E_RNA) where: Base-Base interactions energy: -439.236 where: short stacking energy: -172.191 Base-Backbone interact. energy: -0.042 local terms energy: -159.069378 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -52.244 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: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -588.158925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.158925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.407890 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.000 local terms energy: -157.495567 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -49.447 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: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -589.984548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.984548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.174838 (E_RNA) where: Base-Base interactions energy: -428.593 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.293 local terms energy: -161.657639 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -574.672757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.672757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.843347 (E_RNA) where: Base-Base interactions energy: -429.632 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.042 local terms energy: -145.169341 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -47.604 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: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -572.543077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.543077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.809714 (E_RNA) where: Base-Base interactions energy: -424.291 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.609 local terms energy: -147.909798 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -563.473474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.473474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.851741 (E_RNA) where: Base-Base interactions energy: -412.372 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.001 local terms energy: -151.478659 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -550.881371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.881371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.206503 (E_RNA) where: Base-Base interactions energy: -414.080 where: short stacking energy: -155.232 Base-Backbone interact. energy: -0.307 local terms energy: -136.819185 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -46.328 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: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -526.920595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.920595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.217104 (E_RNA) where: Base-Base interactions energy: -402.116 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.751 local terms energy: -124.350108 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -618.263690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.263690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.554891 (E_RNA) where: Base-Base interactions energy: -451.765 where: short stacking energy: -178.400 Base-Backbone interact. energy: -0.004 local terms energy: -166.786029 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -51.418 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: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -609.112848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.112848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.288050 (E_RNA) where: Base-Base interactions energy: -448.205 where: short stacking energy: -174.338 Base-Backbone interact. energy: -0.004 local terms energy: -161.079771 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -600.713748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.713748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.907586 (E_RNA) where: Base-Base interactions energy: -437.026 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.005 local terms energy: -163.948698 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -582.663181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.663181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.878094 (E_RNA) where: Base-Base interactions energy: -433.441 where: short stacking energy: -171.408 Base-Backbone interact. energy: -0.157 local terms energy: -149.279804 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -50.834 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: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -585.201639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.201639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.555967 (E_RNA) where: Base-Base interactions energy: -435.273 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.000 local terms energy: -150.282908 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -574.486221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.486221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.586076 (E_RNA) where: Base-Base interactions energy: -420.387 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.000 local terms energy: -154.198608 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -47.558 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: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -572.807104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.807104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.066246 (E_RNA) where: Base-Base interactions energy: -419.351 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.006 local terms energy: -153.709572 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -559.430480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.430480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.167627 (E_RNA) where: Base-Base interactions energy: -416.353 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.084 local terms energy: -143.730271 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -49.753 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: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -528.512828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.512828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.692926 (E_RNA) where: Base-Base interactions energy: -394.618 where: short stacking energy: -150.044 Base-Backbone interact. energy: -0.547 local terms energy: -133.528224 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -43.085 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -544.282785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.282785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.528871 (E_RNA) where: Base-Base interactions energy: -407.944 where: short stacking energy: -151.420 Base-Backbone interact. energy: -0.692 local terms energy: -135.892990 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -611.575008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.575008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.691986 (E_RNA) where: Base-Base interactions energy: -448.968 where: short stacking energy: -174.668 Base-Backbone interact. energy: -0.002 local terms energy: -162.722299 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -601.150597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.150597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.484639 (E_RNA) where: Base-Base interactions energy: -439.950 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.053 local terms energy: -161.848880 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.334 (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: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -601.277545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.277545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.524685 (E_RNA) where: Base-Base interactions energy: -433.407 where: short stacking energy: -171.898 Base-Backbone interact. energy: -0.002 local terms energy: -168.116067 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -51.561 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: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -593.966597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.966597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.056545 (E_RNA) where: Base-Base interactions energy: -439.059 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.215 local terms energy: -154.782379 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -572.020013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.020013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.285077 (E_RNA) where: Base-Base interactions energy: -416.689 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.001 local terms energy: -155.594851 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -573.081731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.081731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.385334 (E_RNA) where: Base-Base interactions energy: -424.565 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.576 local terms energy: -149.368696 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -559.339092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.339092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.569123 (E_RNA) where: Base-Base interactions energy: -416.363 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.002 local terms energy: -143.203785 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -537.007475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.007475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.623935 (E_RNA) where: Base-Base interactions energy: -405.524 where: short stacking energy: -151.454 Base-Backbone interact. energy: -0.006 local terms energy: -132.094349 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -7.235 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -564.881343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.881343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299221 (E_RNA) where: Base-Base interactions energy: -411.298 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.000 local terms energy: -154.000625 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -49.177 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: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -538.083288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.083288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.629341 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.044 local terms energy: -133.242547 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -600.670172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.670172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.775490 (E_RNA) where: Base-Base interactions energy: -438.467 where: short stacking energy: -170.292 Base-Backbone interact. energy: -0.052 local terms energy: -162.663135 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -599.719958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.719958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.772073 (E_RNA) where: Base-Base interactions energy: -436.901 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.002 local terms energy: -162.868475 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -607.818590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.818590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.262618 (E_RNA) where: Base-Base interactions energy: -437.985 where: short stacking energy: -170.622 Base-Backbone interact. energy: -0.001 local terms energy: -170.277571 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.396 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: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -597.201880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.201880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.631584 (E_RNA) where: Base-Base interactions energy: -442.251 where: short stacking energy: -171.058 Base-Backbone interact. energy: -0.001 local terms energy: -155.380409 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -48.671 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: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -584.369356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.369356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.784962 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.972 local terms energy: -158.994934 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -49.566 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: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -580.835037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.835037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.094601 (E_RNA) where: Base-Base interactions energy: -429.999 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.255 local terms energy: -150.840321 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -49.042 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: 480 Temperature: 1.200000 Total energy: -542.527760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.527760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.679421 (E_RNA) where: Base-Base interactions energy: -413.980 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.241 local terms energy: -128.458565 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -550.483854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.483854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.660409 (E_RNA) where: Base-Base interactions energy: -418.957 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.008 local terms energy: -131.695754 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -566.051525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.051525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.247100 (E_RNA) where: Base-Base interactions energy: -420.914 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.001 local terms energy: -145.332134 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -47.615 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: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -541.428029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.428029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.932385 (E_RNA) where: Base-Base interactions energy: -407.195 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.005 local terms energy: -136.147078 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -605.860476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.860476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.118267 (E_RNA) where: Base-Base interactions energy: -443.625 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.002 local terms energy: -164.490839 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -612.502216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.502216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.123082 (E_RNA) where: Base-Base interactions energy: -444.884 where: short stacking energy: -174.472 Base-Backbone interact. energy: -0.001 local terms energy: -168.238519 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -51.775 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: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -605.618364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.618364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.761753 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -173.511 Base-Backbone interact. energy: -0.123 local terms energy: -172.351991 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -51.858 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: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -595.923786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.923786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.298580 (E_RNA) where: Base-Base interactions energy: -436.657 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.000 local terms energy: -159.641352 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -50.821 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: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -581.634433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.634433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.730024 (E_RNA) where: Base-Base interactions energy: -421.142 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.002 local terms energy: -160.586474 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -580.678506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.678506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.219706 (E_RNA) where: Base-Base interactions energy: -422.001 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.001 local terms energy: -159.217312 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -555.185628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.185628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.477054 (E_RNA) where: Base-Base interactions energy: -418.999 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.002 local terms energy: -136.475691 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -47.030 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: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -571.681172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.681172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.695155 (E_RNA) where: Base-Base interactions energy: -431.951 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.044 local terms energy: -139.699846 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -48.269 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: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -543.157785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.157785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.850807 (E_RNA) where: Base-Base interactions energy: -421.296 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.002 local terms energy: -123.197995 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -555.381661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.381661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.801315 (E_RNA) where: Base-Base interactions energy: -416.414 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.015 local terms energy: -141.522968 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -612.120550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.120550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.224515 (E_RNA) where: Base-Base interactions energy: -448.206 where: short stacking energy: -175.305 Base-Backbone interact. energy: -0.001 local terms energy: -164.018349 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -605.234427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.234427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.348579 (E_RNA) where: Base-Base interactions energy: -445.242 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.008 local terms energy: -160.099129 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -47.998 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: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -600.628846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.628846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.732125 (E_RNA) where: Base-Base interactions energy: -433.003 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.123 local terms energy: -167.605781 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -582.682998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.682998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.924384 (E_RNA) where: Base-Base interactions energy: -429.134 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.001 local terms energy: -153.789291 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -580.195835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.195835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.981390 (E_RNA) where: Base-Base interactions energy: -417.501 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.293 local terms energy: -163.188347 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -50.417 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: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -583.825756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.825756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.382163 (E_RNA) where: Base-Base interactions energy: -424.035 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.001 local terms energy: -160.345926 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -568.984140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.984140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.281483 (E_RNA) where: Base-Base interactions energy: -419.611 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.005 local terms energy: -149.665701 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -525.970881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.970881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.473555 (E_RNA) where: Base-Base interactions energy: -384.330 where: short stacking energy: -141.891 Base-Backbone interact. energy: -0.002 local terms energy: -142.141760 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -44.567 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: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -563.281099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.281099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.401531 (E_RNA) where: Base-Base interactions energy: -425.142 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.001 local terms energy: -138.269567 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -542.851348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.851348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.009859 (E_RNA) where: Base-Base interactions energy: -418.098 where: short stacking energy: -160.089 Base-Backbone interact. energy: 1.285 local terms energy: -126.379694 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA)